REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3e0v_1_F DATA FIRST_RESID -3 DATA SEQUENCE GSHMSQLAHN LTLSIFDPVA NYRAARIICT IGPSTQSVEA LKGLIQSGMS DATA SEQUENCE VARMNFSHGS HEYHQTTINN VRQAAAELGV NIAIALDTKG PEIRTGQFVG DATA SEQUENCE GDAVMERGAT CYVTTDPAFA DKGTKDKFYI DYQNLSKVVR PGNYIYIDDG DATA SEQUENCE ILILQVQSHE DEQTLECTVT NSHTISDRRG VNLPGCDVDL PAVSAKDRVD DATA SEQUENCE LQFGVEQGVD MIFASFIRSA EQVGDVRKAL GPKGRDIMII CKIENHQGVQ DATA SEQUENCE NIDSIIEESD GIMVARGDLG VEIPAEKVVV AQKILISKCN VAGKPVICAT DATA SEQUENCE QMLESMTYNP RPTRAEVSDV ANAVFNGADC VMLSGETAKG KYPNEVVQYM DATA SEQUENCE ARICLEAQSA LNEYVFFNSI KKLQHIPMSA DEAVCSSAVN SVYETKAKAM DATA SEQUENCE VVLSNTGRSA RLVAKYRPNC PIVCVTTRLQ TCRQLNITQG VESVFFDADK DATA SEQUENCE LGHDWGKEHR VAAGVEFAKS KGYVQTGDYC VVIHADXXXX XXANQTRILL DATA SEQUENCE VE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.910 174.900 0.017 0.000 0.946 -3 G CA 0.000 45.104 45.100 0.007 0.000 0.502 -2 S N 0.956 116.666 115.700 0.017 0.000 2.661 -2 S HA 0.540 5.010 4.470 -0.000 0.000 0.265 -2 S C 0.005 174.635 174.600 0.050 0.000 1.225 -2 S CA -0.764 57.458 58.200 0.037 0.000 0.986 -2 S CB 1.504 64.719 63.200 0.025 0.000 1.008 -2 S HN 0.572 nan 8.310 nan 0.000 0.565 -1 H N 1.881 120.932 119.070 -0.032 0.000 2.572 -1 H HA 0.263 4.819 4.556 -0.000 0.000 0.248 -1 H C 0.604 175.891 175.328 -0.068 0.000 1.397 -1 H CA -0.693 55.334 56.048 -0.034 0.000 1.319 -1 H CB 0.157 29.896 29.762 -0.038 0.000 1.452 -1 H HN 0.714 nan 8.280 nan 0.000 0.535 0 M N 1.003 120.579 119.600 -0.040 0.000 2.556 0 M HA 0.167 4.647 4.480 -0.000 0.000 0.259 0 M C 0.582 176.883 176.300 0.000 0.000 1.175 0 M CA 0.235 55.535 55.300 -0.000 0.000 1.202 0 M CB -0.452 32.144 32.600 -0.007 0.000 1.298 0 M HN 0.259 nan 8.290 nan 0.000 0.492 1 S N -0.415 115.240 115.700 -0.076 0.000 2.677 1 S HA 0.360 4.830 4.470 -0.000 0.000 0.304 1 S C 0.464 175.017 174.600 -0.078 0.000 1.108 1 S CA -0.363 57.810 58.200 -0.046 0.000 0.944 1 S CB 2.100 65.278 63.200 -0.037 0.000 1.127 1 S HN 0.377 nan 8.310 nan 0.000 0.511 2 Q N 0.949 120.741 119.800 -0.013 0.000 2.152 2 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 2 Q C 1.752 177.760 176.000 0.012 0.000 0.985 2 Q CA 2.261 58.084 55.803 0.033 0.000 0.863 2 Q CB -0.619 28.139 28.738 0.032 0.000 0.904 2 Q HN 0.728 nan 8.270 nan 0.000 0.422 3 L N 0.009 121.212 121.223 -0.033 0.000 1.963 3 L HA -0.272 4.068 4.340 -0.000 0.000 0.220 3 L C 2.217 179.048 176.870 -0.064 0.000 1.076 3 L CA 2.476 57.288 54.840 -0.047 0.000 0.772 3 L CB -1.030 40.999 42.059 -0.050 0.000 0.892 3 L HN 0.331 nan 8.230 nan 0.000 0.435 4 A N -1.758 120.993 122.820 -0.114 0.000 1.997 4 A HA -0.368 3.952 4.320 -0.000 0.000 0.221 4 A C 2.180 179.658 177.584 -0.176 0.000 1.172 4 A CA 2.333 54.266 52.037 -0.174 0.000 0.645 4 A CB -1.093 17.734 19.000 -0.289 0.000 0.813 4 A HN 0.800 nan 8.150 nan 0.000 0.454 5 H N -0.263 118.645 119.070 -0.270 0.000 2.384 5 H HA 0.004 4.560 4.556 -0.000 0.000 0.300 5 H C 1.898 177.239 175.328 0.022 0.000 1.057 5 H CA 1.605 57.614 56.048 -0.066 0.000 1.370 5 H CB -0.176 29.607 29.762 0.036 0.000 1.417 5 H HN 0.409 nan 8.280 nan 0.000 0.527 6 N N 0.468 119.133 118.700 -0.059 0.000 2.192 6 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 6 N C 1.777 177.220 175.510 -0.111 0.000 1.013 6 N CA 1.378 54.365 53.050 -0.105 0.000 0.863 6 N CB -0.297 38.156 38.487 -0.058 0.000 0.990 6 N HN 0.443 nan 8.380 nan 0.000 0.430 7 L N -0.123 121.051 121.223 -0.082 0.000 2.275 7 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 7 L C 2.292 179.130 176.870 -0.054 0.000 1.119 7 L CA 1.347 56.154 54.840 -0.055 0.000 0.790 7 L CB -1.046 40.991 42.059 -0.035 0.000 0.919 7 L HN 0.316 nan 8.230 nan 0.000 0.443 8 T N -1.824 112.681 114.554 -0.081 0.000 2.852 8 T HA 0.040 4.390 4.350 -0.000 0.000 0.256 8 T C 0.999 175.645 174.700 -0.090 0.000 1.038 8 T CA -0.147 61.915 62.100 -0.064 0.000 1.141 8 T CB -0.565 68.278 68.868 -0.041 0.000 0.869 8 T HN 0.069 nan 8.240 nan 0.000 0.439 9 L N 2.528 123.650 121.223 -0.168 0.000 2.628 9 L HA 0.156 4.496 4.340 -0.000 0.000 0.292 9 L C 0.472 177.292 176.870 -0.084 0.000 1.250 9 L CA 0.038 54.797 54.840 -0.134 0.000 0.892 9 L CB 0.130 42.098 42.059 -0.152 0.000 1.138 9 L HN 0.354 nan 8.230 nan 0.000 0.502 10 S N 2.919 118.579 115.700 -0.068 0.000 2.594 10 S HA 0.415 4.885 4.470 -0.000 0.000 0.296 10 S C 0.656 175.159 174.600 -0.161 0.000 1.124 10 S CA -0.943 57.206 58.200 -0.085 0.000 1.011 10 S CB 1.326 64.536 63.200 0.016 0.000 1.016 10 S HN 0.521 nan 8.310 nan 0.000 0.485 11 I N 1.602 121.942 120.570 -0.383 0.000 2.756 11 I HA 0.120 4.290 4.170 -0.000 0.000 0.262 11 I C 0.860 176.753 176.117 -0.374 0.000 1.225 11 I CA 1.142 62.184 61.300 -0.431 0.000 1.472 11 I CB -0.409 37.261 38.000 -0.549 0.000 1.094 11 I HN 0.499 nan 8.210 nan 0.000 0.454 12 F N 1.027 120.983 119.950 0.010 0.000 2.664 12 F HA 0.176 4.703 4.527 -0.000 0.000 0.296 12 F C 0.972 176.778 175.800 0.010 0.000 1.125 12 F CA -0.526 57.479 58.000 0.008 0.000 1.444 12 F CB -0.943 38.060 39.000 0.006 0.000 1.114 12 F HN -0.018 nan 8.300 nan 0.000 0.576 13 D N 2.268 122.750 120.400 0.135 0.000 2.449 13 D HA 0.047 4.687 4.640 -0.000 0.000 0.236 13 D C -2.056 174.284 176.300 0.067 0.000 1.149 13 D CA -0.828 53.225 54.000 0.088 0.000 0.878 13 D CB 0.058 40.891 40.800 0.055 0.000 1.198 13 D HN 0.014 nan 8.370 nan 0.000 0.446 14 P HA 0.027 nan 4.420 nan 0.000 0.268 14 P C -0.566 176.761 177.300 0.043 0.000 1.204 14 P CA -0.368 62.763 63.100 0.051 0.000 0.768 14 P CB 0.455 32.184 31.700 0.048 0.000 0.842 15 V N 2.330 122.264 119.914 0.034 0.000 2.493 15 V HA 0.184 4.304 4.120 -0.000 0.000 0.292 15 V C 1.027 177.143 176.094 0.037 0.000 1.016 15 V CA -0.566 61.748 62.300 0.024 0.000 1.097 15 V CB -0.615 31.212 31.823 0.008 0.000 0.947 15 V HN 0.717 nan 8.190 nan 0.000 0.479 16 A N 4.085 126.931 122.820 0.042 0.000 2.498 16 A HA 0.219 4.539 4.320 -0.000 0.000 0.239 16 A C 0.554 178.184 177.584 0.077 0.000 1.068 16 A CA -0.066 52.016 52.037 0.075 0.000 0.766 16 A CB -0.319 18.736 19.000 0.091 0.000 1.003 16 A HN 0.866 nan 8.150 nan 0.000 0.497 17 N N 1.160 119.946 118.700 0.143 0.000 3.194 17 N HA 0.421 5.161 4.740 -0.000 0.000 0.271 17 N C -1.469 174.226 175.510 0.307 0.000 1.308 17 N CA -0.091 53.059 53.050 0.167 0.000 1.042 17 N CB 0.052 38.625 38.487 0.144 0.000 1.310 17 N HN 0.567 nan 8.380 nan 0.000 0.502 18 Y N -0.420 119.896 120.300 0.026 0.000 2.283 18 Y HA 0.323 4.873 4.550 -0.000 0.000 0.329 18 Y C -0.767 175.119 175.900 -0.023 0.000 1.181 18 Y CA -1.226 56.873 58.100 -0.003 0.000 1.283 18 Y CB 0.066 38.405 38.460 -0.202 0.000 1.186 18 Y HN 0.021 nan 8.280 nan 0.000 0.436 19 R N 3.074 123.495 120.500 -0.133 0.000 2.458 19 R HA 0.504 4.845 4.340 -0.000 0.000 0.303 19 R C 0.285 176.463 176.300 -0.204 0.000 1.013 19 R CA 0.984 56.959 56.100 -0.207 0.000 1.026 19 R CB 1.057 31.306 30.300 -0.084 0.000 0.948 19 R HN 0.947 nan 8.270 nan 0.000 0.417 20 A N 4.677 127.301 122.820 -0.327 0.000 1.997 20 A HA 0.230 4.550 4.320 -0.000 0.000 0.212 20 A C 0.874 178.404 177.584 -0.090 0.000 1.178 20 A CA 0.589 52.519 52.037 -0.178 0.000 0.698 20 A CB -0.016 18.843 19.000 -0.236 0.000 0.842 20 A HN 0.831 nan 8.150 nan 0.000 0.458 21 A N 0.822 123.570 122.820 -0.120 0.000 2.483 21 A HA 0.490 4.810 4.320 -0.000 0.000 0.238 21 A C 0.284 177.846 177.584 -0.037 0.000 1.070 21 A CA -0.105 51.885 52.037 -0.078 0.000 0.770 21 A CB 0.137 19.078 19.000 -0.099 0.000 1.008 21 A HN 0.396 nan 8.150 nan 0.000 0.497 22 R N 0.653 121.145 120.500 -0.012 0.000 2.732 22 R HA 0.595 4.935 4.340 -0.000 0.000 0.278 22 R C -1.113 175.198 176.300 0.018 0.000 0.976 22 R CA -0.542 55.566 56.100 0.014 0.000 0.963 22 R CB 1.333 31.652 30.300 0.030 0.000 1.150 22 R HN 0.672 nan 8.270 nan 0.000 0.478 23 I N 3.229 123.817 120.570 0.030 0.000 2.362 23 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 23 I C 0.149 176.299 176.117 0.056 0.000 0.994 23 I CA -0.484 60.837 61.300 0.036 0.000 1.158 23 I CB 1.361 39.381 38.000 0.033 0.000 1.315 23 I HN 0.284 nan 8.210 nan 0.000 0.451 24 I N 5.329 125.941 120.570 0.069 0.000 2.392 24 I HA 0.365 4.535 4.170 -0.000 0.000 0.295 24 I C -0.655 175.517 176.117 0.092 0.000 0.985 24 I CA -0.419 60.942 61.300 0.102 0.000 1.221 24 I CB 1.405 39.504 38.000 0.163 0.000 1.366 24 I HN 0.516 nan 8.210 nan 0.000 0.467 25 C N 3.784 123.138 119.300 0.091 0.000 2.322 25 C HA 0.349 4.809 4.460 -0.000 0.000 0.324 25 C C 0.488 175.536 174.990 0.098 0.000 1.249 25 C CA -0.671 58.396 59.018 0.081 0.000 1.453 25 C CB 0.868 28.646 27.740 0.063 0.000 2.145 25 C HN 0.710 nan 8.230 nan 0.000 0.466 26 T N 5.417 120.035 114.554 0.106 0.000 2.769 26 T HA 0.199 4.549 4.350 -0.000 0.000 0.293 26 T C 0.634 175.402 174.700 0.113 0.000 0.931 26 T CA -0.149 62.027 62.100 0.127 0.000 1.139 26 T CB -0.033 68.914 68.868 0.132 0.000 0.881 26 T HN 0.376 nan 8.240 nan 0.000 0.532 27 I N 2.925 123.573 120.570 0.130 0.000 2.836 27 I HA 0.510 4.680 4.170 -0.000 0.000 0.285 27 I C 1.128 177.337 176.117 0.155 0.000 1.174 27 I CA 0.218 61.591 61.300 0.121 0.000 1.405 27 I CB 0.175 38.243 38.000 0.114 0.000 1.385 27 I HN 0.842 nan 8.210 nan 0.000 0.594 28 G N 4.767 113.645 108.800 0.129 0.000 2.554 28 G HA2 0.428 4.388 3.960 -0.000 0.000 0.306 28 G HA3 0.428 4.388 3.960 -0.000 0.000 0.306 28 G C -2.634 172.346 174.900 0.133 0.000 1.320 28 G CA -0.389 44.807 45.100 0.159 0.000 0.800 28 G HN 0.265 nan 8.290 nan 0.000 0.481 29 P HA -0.116 nan 4.420 nan 0.000 0.217 29 P C 1.814 179.138 177.300 0.040 0.000 1.151 29 P CA 2.446 65.603 63.100 0.095 0.000 0.849 29 P CB 0.126 31.858 31.700 0.052 0.000 0.787 30 S N -3.163 112.549 115.700 0.020 0.000 2.605 30 S HA 0.082 4.552 4.470 -0.000 0.000 0.217 30 S C 0.935 175.535 174.600 -0.000 0.000 0.958 30 S CA 0.661 58.860 58.200 -0.002 0.000 0.919 30 S CB -0.995 62.189 63.200 -0.026 0.000 0.780 30 S HN 0.232 nan 8.310 nan 0.000 0.507 31 T N -2.404 112.158 114.554 0.013 0.000 3.475 31 T HA 0.330 4.680 4.350 -0.000 0.000 0.310 31 T C 0.801 175.504 174.700 0.004 0.000 0.963 31 T CA -0.445 61.662 62.100 0.011 0.000 0.985 31 T CB 0.076 68.957 68.868 0.022 0.000 1.198 31 T HN 0.242 nan 8.240 nan 0.000 0.508 32 Q N 1.921 121.714 119.800 -0.011 0.000 2.354 32 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 32 Q C 0.863 176.828 176.000 -0.059 0.000 0.933 32 Q CA 0.311 56.081 55.803 -0.055 0.000 0.901 32 Q CB 0.217 28.877 28.738 -0.129 0.000 1.007 32 Q HN 0.709 nan 8.270 nan 0.000 0.495 33 S N -0.432 115.245 115.700 -0.037 0.000 2.572 33 S HA 0.028 4.498 4.470 -0.000 0.000 0.279 33 S C 1.352 175.940 174.600 -0.021 0.000 1.341 33 S CA -0.051 58.131 58.200 -0.031 0.000 1.043 33 S CB 1.421 64.609 63.200 -0.021 0.000 0.887 33 S HN 0.242 nan 8.310 nan 0.000 0.516 34 V N 0.447 120.349 119.914 -0.020 0.000 2.469 34 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 34 V C 2.138 178.228 176.094 -0.006 0.000 1.064 34 V CA 2.220 64.513 62.300 -0.013 0.000 1.066 34 V CB -1.259 30.556 31.823 -0.013 0.000 0.667 34 V HN 1.027 nan 8.190 nan 0.000 0.461 35 E N 0.723 120.920 120.200 -0.006 0.000 2.031 35 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 35 E C 2.243 178.845 176.600 0.003 0.000 0.994 35 E CA 1.589 57.988 56.400 -0.001 0.000 0.800 35 E CB -0.408 29.291 29.700 -0.002 0.000 0.752 35 E HN 0.740 nan 8.360 nan 0.000 0.447 36 A N 0.413 123.234 122.820 0.001 0.000 2.014 36 A HA -0.066 4.255 4.320 -0.000 0.000 0.218 36 A C 2.091 179.681 177.584 0.011 0.000 1.163 36 A CA 0.653 52.694 52.037 0.006 0.000 0.652 36 A CB -0.360 18.642 19.000 0.003 0.000 0.808 36 A HN 0.260 nan 8.150 nan 0.000 0.449 37 L N -0.698 120.529 121.223 0.007 0.000 2.109 37 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 37 L C 2.528 179.406 176.870 0.014 0.000 1.086 37 L CA 1.173 56.020 54.840 0.011 0.000 0.760 37 L CB -0.256 41.806 42.059 0.005 0.000 0.910 37 L HN 0.299 nan 8.230 nan 0.000 0.437 38 K N -0.130 120.277 120.400 0.011 0.000 2.057 38 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 38 K C 2.110 178.722 176.600 0.019 0.000 1.049 38 K CA 1.383 57.678 56.287 0.013 0.000 0.931 38 K CB -0.521 31.985 32.500 0.010 0.000 0.714 38 K HN 0.405 nan 8.250 nan 0.000 0.440 39 G N 1.699 110.511 108.800 0.020 0.000 2.446 39 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 39 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 39 G C 1.473 176.393 174.900 0.033 0.000 1.168 39 G CA 0.615 45.731 45.100 0.027 0.000 0.771 39 G HN 0.069 nan 8.290 nan 0.000 0.551 40 L N 0.689 121.931 121.223 0.031 0.000 1.994 40 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 40 L C 2.898 179.789 176.870 0.036 0.000 1.071 40 L CA 1.236 56.097 54.840 0.036 0.000 0.745 40 L CB -0.599 41.480 42.059 0.034 0.000 0.892 40 L HN 0.249 nan 8.230 nan 0.000 0.431 41 I N -1.214 119.375 120.570 0.032 0.000 2.151 41 I HA -0.399 3.771 4.170 -0.000 0.000 0.243 41 I C 2.522 178.661 176.117 0.036 0.000 1.080 41 I CA 1.522 62.842 61.300 0.033 0.000 1.339 41 I CB -0.322 37.694 38.000 0.027 0.000 1.039 41 I HN 0.383 nan 8.210 nan 0.000 0.409 42 Q N 0.212 120.032 119.800 0.033 0.000 2.224 42 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 42 Q C 2.139 178.162 176.000 0.037 0.000 0.970 42 Q CA 1.464 57.287 55.803 0.033 0.000 0.865 42 Q CB 0.150 28.906 28.738 0.030 0.000 0.922 42 Q HN 0.397 nan 8.270 nan 0.000 0.445 43 S N -1.837 113.888 115.700 0.042 0.000 2.470 43 S HA 0.174 4.644 4.470 -0.000 0.000 0.225 43 S C 0.999 175.626 174.600 0.046 0.000 1.006 43 S CA 0.691 58.920 58.200 0.048 0.000 0.934 43 S CB 0.842 64.078 63.200 0.058 0.000 0.778 43 S HN 0.619 nan 8.310 nan 0.000 0.517 44 G N 0.843 109.669 108.800 0.044 0.000 2.507 44 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.205 44 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.205 44 G C 0.007 174.934 174.900 0.043 0.000 0.996 44 G CA -0.437 44.689 45.100 0.042 0.000 0.776 44 G HN 0.337 nan 8.290 nan 0.000 0.532 45 M N 1.732 121.359 119.600 0.044 0.000 2.246 45 M HA 0.459 4.939 4.480 -0.000 0.000 0.350 45 M C 0.883 177.210 176.300 0.045 0.000 1.406 45 M CA 0.670 55.997 55.300 0.045 0.000 1.089 45 M CB 0.998 33.624 32.600 0.044 0.000 1.782 45 M HN -0.018 nan 8.290 nan 0.000 0.457 46 S N 3.384 119.113 115.700 0.048 0.000 2.499 46 S HA 0.214 4.684 4.470 -0.000 0.000 0.225 46 S C -0.067 174.558 174.600 0.043 0.000 1.050 46 S CA -0.191 58.037 58.200 0.047 0.000 0.928 46 S CB 0.583 63.813 63.200 0.050 0.000 0.803 46 S HN 0.660 nan 8.310 nan 0.000 0.506 47 V N 1.681 121.626 119.914 0.052 0.000 2.638 47 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 47 V C -0.601 175.523 176.094 0.050 0.000 1.052 47 V CA -1.193 61.137 62.300 0.049 0.000 0.885 47 V CB 1.455 33.324 31.823 0.078 0.000 0.999 47 V HN 0.266 nan 8.190 nan 0.000 0.424 48 A N 4.932 127.769 122.820 0.028 0.000 2.276 48 A HA 0.692 5.012 4.320 -0.000 0.000 0.300 48 A C 0.092 177.690 177.584 0.022 0.000 1.235 48 A CA -0.371 51.689 52.037 0.038 0.000 0.867 48 A CB 0.268 19.289 19.000 0.034 0.000 1.137 48 A HN 0.852 nan 8.150 nan 0.000 0.527 49 R N 3.300 123.841 120.500 0.069 0.000 2.407 49 R HA 0.610 4.950 4.340 -0.000 0.000 0.303 49 R C -1.031 175.356 176.300 0.145 0.000 0.981 49 R CA -0.415 55.727 56.100 0.070 0.000 0.905 49 R CB 0.700 31.107 30.300 0.179 0.000 1.099 49 R HN 0.764 nan 8.270 nan 0.000 0.459 50 M N 4.284 123.981 119.600 0.162 0.000 2.072 50 M HA 0.216 4.696 4.480 -0.000 0.000 0.331 50 M C -0.251 176.272 176.300 0.372 0.000 1.004 50 M CA -0.384 55.120 55.300 0.340 0.000 0.952 50 M CB 1.475 34.353 32.600 0.463 0.000 1.511 50 M HN 0.512 nan 8.290 nan 0.000 0.422 51 N N 2.851 121.785 118.700 0.390 0.000 2.402 51 N HA 0.123 4.863 4.740 -0.000 0.000 0.252 51 N C -0.455 175.299 175.510 0.406 0.000 1.118 51 N CA -0.132 53.134 53.050 0.360 0.000 0.945 51 N CB 0.554 39.229 38.487 0.312 0.000 1.147 51 N HN 0.556 nan 8.380 nan 0.000 0.495 52 F N 1.813 121.774 119.950 0.017 0.000 2.811 52 F HA 0.082 4.609 4.527 -0.000 0.000 0.301 52 F C 2.029 177.844 175.800 0.025 0.000 1.151 52 F CA 0.093 58.079 58.000 -0.023 0.000 1.412 52 F CB 0.055 38.992 39.000 -0.104 0.000 1.113 52 F HN 0.485 nan 8.300 nan 0.000 0.579 53 S N -1.582 114.179 115.700 0.100 0.000 2.555 53 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 53 S C 0.297 174.618 174.600 -0.466 0.000 0.978 53 S CA 0.568 58.672 58.200 -0.160 0.000 0.934 53 S CB -0.415 62.649 63.200 -0.227 0.000 0.766 53 S HN 0.290 nan 8.310 nan 0.000 0.533 54 H N -0.172 118.945 119.070 0.079 0.000 2.895 54 H HA 0.527 5.083 4.556 -0.000 0.000 0.373 54 H C 0.465 175.723 175.328 -0.116 0.000 1.174 54 H CA -0.186 55.840 56.048 -0.036 0.000 1.144 54 H CB 1.325 31.041 29.762 -0.076 0.000 1.793 54 H HN 0.279 nan 8.280 nan 0.000 0.551 55 G N 1.362 110.063 108.800 -0.164 0.000 2.764 55 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 55 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 55 G C 0.182 174.949 174.900 -0.222 0.000 1.258 55 G CA -0.073 44.792 45.100 -0.392 0.000 0.846 55 G HN 0.878 nan 8.290 nan 0.000 0.596 56 S N 0.742 116.332 115.700 -0.184 0.000 2.617 56 S HA 0.326 4.796 4.470 -0.000 0.000 0.259 56 S C 1.309 175.838 174.600 -0.118 0.000 1.301 56 S CA 0.699 58.803 58.200 -0.161 0.000 0.984 56 S CB 0.697 63.826 63.200 -0.117 0.000 0.954 56 S HN 0.792 nan 8.310 nan 0.000 0.572 57 H N 0.420 119.332 119.070 -0.263 0.000 2.353 57 H HA -0.117 4.439 4.556 0.000 0.000 0.298 57 H C 2.185 177.370 175.328 -0.239 0.000 1.103 57 H CA 1.914 57.655 56.048 -0.511 0.000 1.293 57 H CB -0.056 29.265 29.762 -0.735 0.000 1.372 57 H HN 0.749 nan 8.280 nan 0.000 0.501 58 E N 0.238 120.457 120.200 0.031 0.000 2.070 58 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 58 E C 1.905 178.524 176.600 0.032 0.000 1.004 58 E CA 1.400 57.836 56.400 0.061 0.000 0.805 58 E CB -0.243 29.482 29.700 0.040 0.000 0.744 58 E HN 0.488 nan 8.360 nan 0.000 0.451 59 Y N 1.323 121.525 120.300 -0.163 0.000 2.081 59 Y HA -0.318 4.232 4.550 0.000 0.000 0.280 59 Y C 2.373 178.122 175.900 -0.253 0.000 1.163 59 Y CA 2.151 60.093 58.100 -0.262 0.000 1.135 59 Y CB -0.189 38.007 38.460 -0.439 0.000 0.970 59 Y HN 0.189 nan 8.280 nan 0.000 0.498 60 H N -1.127 117.988 119.070 0.075 0.000 2.423 60 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 60 H C 2.118 177.565 175.328 0.198 0.000 1.075 60 H CA 1.458 57.567 56.048 0.102 0.000 1.342 60 H CB -0.377 29.426 29.762 0.068 0.000 1.395 60 H HN 0.377 nan 8.280 nan 0.000 0.530 61 Q N 1.131 121.144 119.800 0.355 0.000 2.096 61 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 61 Q C 2.072 178.143 176.000 0.119 0.000 0.982 61 Q CA 2.302 58.303 55.803 0.329 0.000 0.850 61 Q CB -0.380 28.548 28.738 0.317 0.000 0.901 61 Q HN 0.365 nan 8.270 nan 0.000 0.422 62 T N -0.437 114.119 114.554 0.004 0.000 2.674 62 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 62 T C 1.807 176.447 174.700 -0.100 0.000 1.039 62 T CA 1.796 63.842 62.100 -0.090 0.000 1.150 62 T CB -0.815 67.927 68.868 -0.210 0.000 0.864 62 T HN 0.374 nan 8.240 nan 0.000 0.427 63 T N 2.185 116.656 114.554 -0.138 0.000 2.635 63 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 63 T C 1.996 176.711 174.700 0.025 0.000 1.040 63 T CA 1.279 63.342 62.100 -0.062 0.000 1.156 63 T CB -0.572 68.311 68.868 0.024 0.000 0.863 63 T HN 0.312 nan 8.240 nan 0.000 0.430 64 I N 1.429 122.050 120.570 0.086 0.000 2.163 64 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 64 I C 2.435 178.563 176.117 0.019 0.000 1.085 64 I CA 1.087 62.426 61.300 0.066 0.000 1.347 64 I CB -0.393 37.657 38.000 0.085 0.000 1.044 64 I HN 0.175 nan 8.210 nan 0.000 0.408 65 N N 0.885 119.594 118.700 0.014 0.000 2.120 65 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 65 N C 1.608 177.110 175.510 -0.014 0.000 1.024 65 N CA 1.284 54.332 53.050 -0.004 0.000 0.852 65 N CB -0.565 37.920 38.487 -0.003 0.000 1.003 65 N HN 0.337 nan 8.380 nan 0.000 0.424 66 N N 0.358 119.045 118.700 -0.021 0.000 2.171 66 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 66 N C 1.866 177.367 175.510 -0.015 0.000 1.021 66 N CA 0.429 53.464 53.050 -0.024 0.000 0.854 66 N CB -0.591 37.872 38.487 -0.039 0.000 0.994 66 N HN -0.002 nan 8.380 nan 0.000 0.426 67 V N 1.085 120.994 119.914 -0.009 0.000 2.287 67 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 67 V C 2.434 178.521 176.094 -0.011 0.000 1.053 67 V CA 1.618 63.916 62.300 -0.003 0.000 1.027 67 V CB -0.387 31.439 31.823 0.005 0.000 0.646 67 V HN 0.184 nan 8.190 nan 0.000 0.447 68 R N -0.521 119.970 120.500 -0.016 0.000 2.075 68 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 68 R C 2.479 178.764 176.300 -0.025 0.000 1.126 68 R CA 1.628 57.713 56.100 -0.025 0.000 0.963 68 R CB -0.409 29.873 30.300 -0.030 0.000 0.858 68 R HN 0.595 nan 8.270 nan 0.000 0.435 69 Q N -0.550 119.238 119.800 -0.020 0.000 2.046 69 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 69 Q C 1.912 177.904 176.000 -0.014 0.000 0.975 69 Q CA 1.692 57.484 55.803 -0.018 0.000 0.836 69 Q CB -0.093 28.635 28.738 -0.016 0.000 0.896 69 Q HN 0.405 nan 8.270 nan 0.000 0.428 70 A N 0.861 123.675 122.820 -0.011 0.000 1.877 70 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 70 A C 2.278 179.860 177.584 -0.004 0.000 1.186 70 A CA 1.806 53.840 52.037 -0.005 0.000 0.620 70 A CB -0.912 18.086 19.000 -0.002 0.000 0.822 70 A HN 0.534 nan 8.150 nan 0.000 0.443 71 A N -0.179 122.636 122.820 -0.007 0.000 1.933 71 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 71 A C 2.498 180.074 177.584 -0.014 0.000 1.175 71 A CA 2.073 54.105 52.037 -0.008 0.000 0.628 71 A CB -1.006 17.986 19.000 -0.014 0.000 0.814 71 A HN 1.074 nan 8.150 nan 0.000 0.444 72 A N -0.260 122.548 122.820 -0.021 0.000 1.908 72 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 72 A C 1.937 179.514 177.584 -0.013 0.000 1.181 72 A CA 1.750 53.773 52.037 -0.024 0.000 0.627 72 A CB -0.536 18.448 19.000 -0.028 0.000 0.818 72 A HN 0.631 nan 8.150 nan 0.000 0.445 73 E N -0.774 119.421 120.200 -0.008 0.000 2.208 73 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 73 E C 1.130 177.731 176.600 0.002 0.000 0.988 73 E CA 0.612 57.010 56.400 -0.003 0.000 0.828 73 E CB -0.096 29.602 29.700 -0.003 0.000 0.763 73 E HN 0.599 nan 8.360 nan 0.000 0.478 74 L N -0.322 120.904 121.223 0.005 0.000 2.653 74 L HA 0.224 4.564 4.340 -0.000 0.000 0.231 74 L C 0.912 177.792 176.870 0.018 0.000 1.153 74 L CA -0.106 54.742 54.840 0.012 0.000 0.933 74 L CB 0.411 42.479 42.059 0.016 0.000 1.175 74 L HN 0.131 nan 8.230 nan 0.000 0.473 75 G N 1.475 110.282 108.800 0.012 0.000 2.356 75 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.296 75 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.296 75 G C 0.076 174.992 174.900 0.027 0.000 1.022 75 G CA 0.603 45.714 45.100 0.017 0.000 0.961 75 G HN 0.326 nan 8.290 nan 0.000 0.510 76 V N -4.148 115.775 119.914 0.015 0.000 3.155 76 V HA 0.855 4.975 4.120 -0.000 0.000 0.313 76 V C -0.270 175.821 176.094 -0.005 0.000 1.162 76 V CA -1.864 60.449 62.300 0.021 0.000 1.048 76 V CB 2.293 34.136 31.823 0.033 0.000 1.092 76 V HN 0.125 nan 8.190 nan 0.000 0.447 77 N N 1.902 120.600 118.700 -0.002 0.000 2.479 77 N HA 0.553 5.293 4.740 -0.000 0.000 0.261 77 N C -1.439 174.066 175.510 -0.008 0.000 0.979 77 N CA -0.257 52.779 53.050 -0.024 0.000 0.930 77 N CB 1.670 40.136 38.487 -0.035 0.000 1.172 77 N HN 0.583 nan 8.380 nan 0.000 0.499 78 I N 1.683 122.245 120.570 -0.013 0.000 2.355 78 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 78 I C 0.656 176.765 176.117 -0.013 0.000 0.999 78 I CA -1.107 60.192 61.300 -0.002 0.000 1.163 78 I CB 0.912 38.914 38.000 0.005 0.000 1.316 78 I HN 0.351 nan 8.210 nan 0.000 0.454 79 A N 7.904 130.718 122.820 -0.009 0.000 2.511 79 A HA 0.433 4.753 4.320 -0.000 0.000 0.242 79 A C 0.048 177.608 177.584 -0.040 0.000 1.069 79 A CA 0.110 52.132 52.037 -0.025 0.000 0.763 79 A CB 0.029 19.020 19.000 -0.014 0.000 1.001 79 A HN 0.645 nan 8.150 nan 0.000 0.498 80 I N 2.000 122.531 120.570 -0.065 0.000 2.330 80 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 80 I C 0.518 176.538 176.117 -0.162 0.000 1.001 80 I CA -0.111 61.142 61.300 -0.078 0.000 1.193 80 I CB 1.629 39.600 38.000 -0.049 0.000 1.345 80 I HN 0.687 nan 8.210 nan 0.000 0.461 81 A N 7.635 130.309 122.820 -0.244 0.000 2.288 81 A HA 0.641 4.961 4.320 -0.000 0.000 0.320 81 A C -0.833 176.488 177.584 -0.438 0.000 1.217 81 A CA -0.493 51.228 52.037 -0.528 0.000 0.840 81 A CB 1.012 19.418 19.000 -0.989 0.000 1.179 81 A HN 0.768 nan 8.150 nan 0.000 0.504 82 L N 2.811 123.765 121.223 -0.448 0.000 2.264 82 L HA 0.355 4.695 4.340 -0.000 0.000 0.289 82 L C -0.626 176.038 176.870 -0.343 0.000 1.044 82 L CA -0.456 54.132 54.840 -0.421 0.000 0.807 82 L CB 0.882 42.612 42.059 -0.549 0.000 1.192 82 L HN 0.709 nan 8.230 nan 0.000 0.425 83 D N 4.144 124.450 120.400 -0.158 0.000 2.443 83 D HA 0.115 4.755 4.640 -0.000 0.000 0.221 83 D C -0.317 176.005 176.300 0.037 0.000 1.097 83 D CA -0.290 53.748 54.000 0.064 0.000 0.865 83 D CB 1.218 42.151 40.800 0.222 0.000 1.034 83 D HN 0.469 nan 8.370 nan 0.000 0.511 84 T N 2.855 117.410 114.554 0.002 0.000 2.939 84 T HA -0.091 4.259 4.350 -0.000 0.000 0.319 84 T C 1.446 176.206 174.700 0.101 0.000 1.082 84 T CA 0.434 62.546 62.100 0.020 0.000 1.133 84 T CB 1.364 70.247 68.868 0.026 0.000 1.019 84 T HN 0.459 nan 8.240 nan 0.000 0.548 85 K N 1.974 122.457 120.400 0.138 0.000 1.965 85 K HA 0.151 4.471 4.320 -0.000 0.000 0.214 85 K C 1.119 177.836 176.600 0.194 0.000 1.046 85 K CA 1.439 57.814 56.287 0.147 0.000 0.944 85 K CB -0.489 32.087 32.500 0.128 0.000 0.726 85 K HN 0.946 nan 8.250 nan 0.000 0.441 86 G N -0.670 108.238 108.800 0.180 0.000 2.384 86 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.204 86 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.204 86 G C -2.712 172.273 174.900 0.142 0.000 1.237 86 G CA -0.321 44.919 45.100 0.234 0.000 1.060 86 G HN 0.243 nan 8.290 nan 0.000 0.514 87 P HA 0.351 nan 4.420 nan 0.000 0.219 87 P C -0.181 176.950 177.300 -0.281 0.000 1.832 87 P CA 0.174 63.211 63.100 -0.107 0.000 1.014 87 P CB 0.184 31.784 31.700 -0.167 0.000 1.939 88 E N 1.281 121.416 120.200 -0.107 0.000 2.349 88 E HA 0.442 4.792 4.350 -0.000 0.000 0.265 88 E C -0.115 176.416 176.600 -0.115 0.000 1.064 88 E CA -0.604 55.731 56.400 -0.109 0.000 0.886 88 E CB 0.895 30.633 29.700 0.064 0.000 1.036 88 E HN 0.317 nan 8.360 nan 0.000 0.413 89 I N 2.602 123.105 120.570 -0.111 0.000 2.468 89 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 89 I C -0.300 175.824 176.117 0.011 0.000 1.039 89 I CA -0.472 60.793 61.300 -0.059 0.000 1.074 89 I CB 1.537 39.467 38.000 -0.117 0.000 1.228 89 I HN 0.290 nan 8.210 nan 0.000 0.436 90 R N 2.485 123.008 120.500 0.038 0.000 2.854 90 R HA 0.603 4.943 4.340 -0.000 0.000 0.271 90 R C -0.176 176.171 176.300 0.079 0.000 0.996 90 R CA -0.805 55.345 56.100 0.082 0.000 0.961 90 R CB 2.369 32.730 30.300 0.101 0.000 1.182 90 R HN 0.681 nan 8.270 nan 0.000 0.479 91 T N -1.292 113.352 114.554 0.150 0.000 2.828 91 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 91 T C 0.907 175.707 174.700 0.166 0.000 1.019 91 T CA -0.413 61.806 62.100 0.198 0.000 1.031 91 T CB 1.169 70.247 68.868 0.350 0.000 1.001 91 T HN 0.601 nan 8.240 nan 0.000 0.531 92 G N 0.451 109.369 108.800 0.196 0.000 2.468 92 G HA2 0.428 4.388 3.960 -0.000 0.000 0.264 92 G HA3 0.428 4.388 3.960 -0.000 0.000 0.264 92 G C -0.268 174.580 174.900 -0.086 0.000 1.460 92 G CA -0.729 44.484 45.100 0.187 0.000 1.060 92 G HN 0.903 nan 8.290 nan 0.000 0.543 93 Q N -1.463 118.268 119.800 -0.115 0.000 2.169 93 Q HA 0.590 4.930 4.340 -0.000 0.000 0.234 93 Q C -1.448 174.330 176.000 -0.370 0.000 0.980 93 Q CA -0.287 55.438 55.803 -0.131 0.000 0.941 93 Q CB 1.647 30.386 28.738 0.003 0.000 1.199 93 Q HN 0.378 nan 8.270 nan 0.000 0.496 94 F N -0.689 119.307 119.950 0.076 0.000 2.577 94 F HA 0.353 4.880 4.527 -0.000 0.000 0.318 94 F C -0.382 175.446 175.800 0.047 0.000 1.065 94 F CA -1.201 56.834 58.000 0.060 0.000 0.929 94 F CB 1.449 40.455 39.000 0.010 0.000 1.237 94 F HN 0.164 nan 8.300 nan 0.000 0.468 95 V N 2.865 122.926 119.914 0.246 0.000 2.479 95 V HA 0.476 4.596 4.120 -0.000 0.000 0.281 95 V C 0.685 176.850 176.094 0.118 0.000 1.031 95 V CA 0.670 63.056 62.300 0.144 0.000 1.038 95 V CB 0.136 32.031 31.823 0.120 0.000 0.981 95 V HN 1.059 nan 8.190 nan 0.000 0.478 96 G N 5.009 113.859 108.800 0.082 0.000 2.697 96 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.240 96 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.240 96 G C 0.939 175.881 174.900 0.070 0.000 1.346 96 G CA 0.028 45.162 45.100 0.056 0.000 0.887 96 G HN 1.290 nan 8.290 nan 0.000 0.569 97 G N -0.294 108.527 108.800 0.035 0.000 2.491 97 G HA2 0.190 4.150 3.960 -0.000 0.000 0.218 97 G HA3 0.190 4.150 3.960 -0.000 0.000 0.218 97 G C 0.717 175.643 174.900 0.043 0.000 1.180 97 G CA 2.826 47.944 45.100 0.030 0.000 0.774 97 G HN 1.722 nan 8.290 nan 0.000 0.562 98 D N -2.925 117.453 120.400 -0.035 0.000 3.455 98 D HA 0.610 5.250 4.640 -0.000 0.000 0.320 98 D C 0.853 176.836 176.300 -0.529 0.000 1.401 98 D CA 0.176 54.022 54.000 -0.257 0.000 0.982 98 D CB 0.385 41.040 40.800 -0.241 0.000 1.397 98 D HN 0.181 nan 8.370 nan 0.000 0.607 99 A N -0.438 121.916 122.820 -0.777 0.000 1.997 99 A HA 0.596 4.916 4.320 -0.000 0.000 0.214 99 A C 0.578 177.942 177.584 -0.367 0.000 1.458 99 A CA 1.655 53.226 52.037 -0.777 0.000 0.692 99 A CB -0.711 17.662 19.000 -1.045 0.000 1.145 99 A HN 1.637 nan 8.150 nan 0.000 0.515 100 V N -2.483 117.234 119.914 -0.328 0.000 5.979 100 V HA -0.163 3.957 4.120 -0.000 0.000 0.296 100 V C -0.518 175.469 176.094 -0.179 0.000 0.582 100 V CA 0.788 62.951 62.300 -0.228 0.000 0.932 100 V CB -2.852 28.871 31.823 -0.166 0.000 1.005 100 V HN 0.472 nan 8.190 nan 0.000 0.511 101 M N 3.886 123.375 119.600 -0.186 0.000 2.557 101 M HA 0.457 4.937 4.480 -0.000 0.000 0.328 101 M C 0.591 176.841 176.300 -0.083 0.000 1.423 101 M CA 0.455 55.686 55.300 -0.115 0.000 1.418 101 M CB 0.278 32.814 32.600 -0.107 0.000 1.381 101 M HN 0.686 nan 8.290 nan 0.000 0.467 102 E N 1.740 121.901 120.200 -0.064 0.000 2.349 102 E HA 0.155 4.505 4.350 -0.000 0.000 0.262 102 E C 0.740 177.324 176.600 -0.028 0.000 1.088 102 E CA -0.249 56.123 56.400 -0.046 0.000 0.899 102 E CB 1.201 30.877 29.700 -0.040 0.000 1.044 102 E HN 0.546 nan 8.360 nan 0.000 0.420 103 R N 1.668 122.155 120.500 -0.021 0.000 2.234 103 R HA -0.142 4.198 4.340 -0.000 0.000 0.209 103 R C 1.936 178.229 176.300 -0.013 0.000 1.077 103 R CA 1.884 57.974 56.100 -0.017 0.000 0.866 103 R CB -1.047 29.245 30.300 -0.014 0.000 0.764 103 R HN 0.689 nan 8.270 nan 0.000 0.459 104 G N 0.446 109.240 108.800 -0.010 0.000 2.564 104 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 104 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 104 G C 0.364 175.258 174.900 -0.010 0.000 1.120 104 G CA 0.657 45.752 45.100 -0.008 0.000 0.752 104 G HN 0.667 nan 8.290 nan 0.000 0.558 105 A N 0.018 122.831 122.820 -0.011 0.000 2.507 105 A HA 0.490 4.810 4.320 -0.000 0.000 0.235 105 A C 0.740 178.305 177.584 -0.031 0.000 1.070 105 A CA 0.330 52.360 52.037 -0.013 0.000 0.768 105 A CB 0.207 19.203 19.000 -0.006 0.000 1.011 105 A HN 0.234 nan 8.150 nan 0.000 0.502 106 T N 0.737 115.263 114.554 -0.047 0.000 2.875 106 T HA 0.553 4.903 4.350 -0.000 0.000 0.284 106 T C 0.039 174.637 174.700 -0.170 0.000 0.995 106 T CA 0.119 62.144 62.100 -0.125 0.000 1.060 106 T CB 0.473 69.267 68.868 -0.124 0.000 0.967 106 T HN 1.442 nan 8.240 nan 0.000 0.476 107 C N 1.356 120.461 119.300 -0.324 0.000 3.288 107 C HA 0.810 5.270 4.460 -0.000 0.000 0.318 107 C C -1.975 172.688 174.990 -0.544 0.000 1.356 107 C CA -1.383 57.477 59.018 -0.262 0.000 1.359 107 C CB -0.010 27.757 27.740 0.044 0.000 1.688 107 C HN 0.844 nan 8.230 nan 0.000 0.467 108 Y N 0.386 120.687 120.300 0.002 0.000 2.409 108 Y HA 0.716 5.266 4.550 -0.000 0.000 0.343 108 Y C 0.001 175.717 175.900 -0.308 0.000 0.973 108 Y CA -0.925 57.102 58.100 -0.122 0.000 1.064 108 Y CB 2.084 40.467 38.460 -0.129 0.000 1.207 108 Y HN 0.640 nan 8.280 nan 0.000 0.452 109 V N 2.647 122.419 119.914 -0.236 0.000 2.444 109 V HA 0.560 4.680 4.120 -0.000 0.000 0.294 109 V C -0.235 175.687 176.094 -0.287 0.000 1.022 109 V CA -0.699 61.298 62.300 -0.505 0.000 0.850 109 V CB 1.715 33.255 31.823 -0.471 0.000 0.992 109 V HN 0.898 nan 8.190 nan 0.000 0.426 110 T N 0.202 114.586 114.554 -0.284 0.000 2.932 110 T HA 0.490 4.840 4.350 -0.000 0.000 0.289 110 T C 0.473 175.151 174.700 -0.036 0.000 1.039 110 T CA 0.070 62.092 62.100 -0.130 0.000 1.024 110 T CB 1.957 70.735 68.868 -0.150 0.000 1.090 110 T HN 0.716 nan 8.240 nan 0.000 0.496 111 T N -1.285 113.286 114.554 0.028 0.000 3.243 111 T HA 0.254 4.604 4.350 -0.000 0.000 0.264 111 T C -0.199 174.686 174.700 0.308 0.000 1.000 111 T CA -0.522 61.623 62.100 0.075 0.000 0.901 111 T CB -0.337 68.506 68.868 -0.041 0.000 1.083 111 T HN 0.609 nan 8.240 nan 0.000 0.559 112 D N 2.747 123.376 120.400 0.382 0.000 2.412 112 D HA 0.291 4.931 4.640 -0.000 0.000 0.224 112 D C -1.377 175.017 176.300 0.156 0.000 1.093 112 D CA -2.595 51.578 54.000 0.287 0.000 0.850 112 D CB 2.069 43.058 40.800 0.316 0.000 1.046 112 D HN -0.010 nan 8.370 nan 0.000 0.507 113 P HA -0.166 nan 4.420 nan 0.000 0.220 113 P C 0.963 178.052 177.300 -0.352 0.000 1.144 113 P CA 0.640 63.465 63.100 -0.459 0.000 0.800 113 P CB 0.145 31.724 31.700 -0.201 0.000 0.772 114 A N -1.660 121.045 122.820 -0.192 0.000 2.178 114 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 114 A C 1.582 178.897 177.584 -0.448 0.000 1.157 114 A CA 1.015 52.883 52.037 -0.282 0.000 0.689 114 A CB -1.473 17.364 19.000 -0.271 0.000 0.787 114 A HN 0.178 nan 8.150 nan 0.000 0.465 115 F N -1.896 117.942 119.950 -0.187 0.000 2.706 115 F HA 0.335 4.862 4.527 -0.000 0.000 0.308 115 F C 2.262 177.970 175.800 -0.154 0.000 1.095 115 F CA 0.210 58.148 58.000 -0.104 0.000 1.244 115 F CB 0.136 39.148 39.000 0.021 0.000 1.063 115 F HN 0.211 nan 8.300 nan 0.000 0.582 116 A N 0.871 123.520 122.820 -0.284 0.000 1.851 116 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 116 A C 2.162 179.694 177.584 -0.087 0.000 1.195 116 A CA 2.274 54.157 52.037 -0.257 0.000 0.622 116 A CB -0.939 17.765 19.000 -0.493 0.000 0.831 116 A HN 0.441 nan 8.150 nan 0.000 0.444 117 D N -0.727 119.606 120.400 -0.112 0.000 2.312 117 D HA -0.070 4.570 4.640 -0.000 0.000 0.211 117 D C 0.377 176.657 176.300 -0.034 0.000 0.964 117 D CA 0.933 54.894 54.000 -0.066 0.000 0.877 117 D CB -0.078 40.677 40.800 -0.076 0.000 0.924 117 D HN 0.406 nan 8.370 nan 0.000 0.515 118 K N 0.289 120.676 120.400 -0.022 0.000 2.701 118 K HA 0.489 4.809 4.320 -0.000 0.000 0.212 118 K C -0.265 176.404 176.600 0.114 0.000 1.035 118 K CA -0.451 55.853 56.287 0.027 0.000 1.048 118 K CB 1.884 34.382 32.500 -0.004 0.000 1.234 118 K HN 0.078 nan 8.250 nan 0.000 0.540 119 G N 0.070 108.922 108.800 0.087 0.000 2.521 119 G HA2 0.646 4.606 3.960 -0.000 0.000 0.323 119 G HA3 0.646 4.606 3.960 -0.000 0.000 0.323 119 G C -0.818 174.244 174.900 0.270 0.000 1.211 119 G CA -0.315 44.855 45.100 0.117 0.000 0.979 119 G HN 0.250 nan 8.290 nan 0.000 0.490 120 T N -2.071 112.730 114.554 0.412 0.000 2.886 120 T HA 0.311 4.661 4.350 -0.000 0.000 0.330 120 T C 0.928 175.884 174.700 0.427 0.000 1.488 120 T CA -0.080 62.268 62.100 0.413 0.000 1.054 120 T CB 1.363 70.391 68.868 0.266 0.000 1.348 120 T HN 0.702 nan 8.240 nan 0.000 0.489 121 K N 1.575 122.115 120.400 0.234 0.000 2.362 121 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 121 K C 0.862 177.596 176.600 0.223 0.000 1.045 121 K CA 1.943 58.310 56.287 0.134 0.000 0.936 121 K CB -0.037 32.467 32.500 0.008 0.000 0.747 121 K HN 0.403 nan 8.250 nan 0.000 0.467 122 D N 0.738 121.286 120.400 0.246 0.000 2.197 122 D HA -0.001 4.639 4.640 -0.000 0.000 0.212 122 D C 0.022 176.512 176.300 0.316 0.000 0.963 122 D CA 1.207 55.354 54.000 0.245 0.000 0.864 122 D CB 0.224 41.145 40.800 0.200 0.000 1.009 122 D HN 0.458 nan 8.370 nan 0.000 0.479 123 K N -0.121 120.457 120.400 0.297 0.000 2.535 123 K HA 0.439 4.759 4.320 -0.000 0.000 0.251 123 K C -1.459 175.286 176.600 0.242 0.000 0.942 123 K CA -0.897 55.507 56.287 0.196 0.000 0.798 123 K CB 1.485 33.958 32.500 -0.045 0.000 1.267 123 K HN -0.050 nan 8.250 nan 0.000 0.434 124 F N 0.107 120.070 119.950 0.022 0.000 2.629 124 F HA 0.554 5.081 4.527 -0.000 0.000 0.316 124 F C -1.336 174.484 175.800 0.035 0.000 1.081 124 F CA -1.538 56.472 58.000 0.016 0.000 0.954 124 F CB 0.574 39.584 39.000 0.017 0.000 1.337 124 F HN 0.514 nan 8.300 nan 0.000 0.474 125 Y N 2.169 122.484 120.300 0.024 0.000 2.301 125 Y HA 0.691 5.241 4.550 -0.000 0.000 0.328 125 Y C -0.789 175.113 175.900 0.004 0.000 1.242 125 Y CA -1.302 56.790 58.100 -0.013 0.000 1.323 125 Y CB 0.761 39.261 38.460 0.067 0.000 1.266 125 Y HN 0.594 nan 8.280 nan 0.000 0.527 126 I N 4.727 124.844 120.570 -0.755 0.000 2.569 126 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 126 I C -0.324 175.163 176.117 -1.050 0.000 1.088 126 I CA -0.751 60.161 61.300 -0.647 0.000 1.047 126 I CB 2.154 39.996 38.000 -0.264 0.000 1.237 126 I HN 0.707 nan 8.210 nan 0.000 0.421 127 D N 4.094 124.104 120.400 -0.649 0.000 2.363 127 D HA -0.199 4.441 4.640 -0.000 0.000 0.226 127 D C 0.365 176.634 176.300 -0.053 0.000 1.020 127 D CA 0.495 54.304 54.000 -0.318 0.000 0.892 127 D CB -0.076 40.740 40.800 0.027 0.000 0.900 127 D HN 0.351 nan 8.370 nan 0.000 0.531 128 Y N 1.827 122.016 120.300 -0.186 0.000 2.600 128 Y HA 0.228 4.778 4.550 0.000 0.000 0.351 128 Y C 1.410 177.262 175.900 -0.079 0.000 1.042 128 Y CA -0.901 57.139 58.100 -0.101 0.000 1.333 128 Y CB 0.435 38.842 38.460 -0.088 0.000 1.172 128 Y HN -0.233 nan 8.280 nan 0.000 0.517 129 Q N 2.917 122.547 119.800 -0.282 0.000 2.133 129 Q HA -0.225 4.115 4.340 -0.000 0.000 0.208 129 Q C 1.036 176.760 176.000 -0.460 0.000 0.991 129 Q CA 2.154 57.790 55.803 -0.278 0.000 0.867 129 Q CB -0.050 28.605 28.738 -0.138 0.000 0.911 129 Q HN 0.673 nan 8.270 nan 0.000 0.417 130 N N -0.114 118.062 118.700 -0.874 0.000 2.370 130 N HA -0.029 4.711 4.740 -0.000 0.000 0.198 130 N C 1.084 176.223 175.510 -0.619 0.000 1.156 130 N CA 0.023 52.669 53.050 -0.673 0.000 0.839 130 N CB 0.141 38.348 38.487 -0.467 0.000 0.989 130 N HN 0.233 nan 8.380 nan 0.000 0.468 131 L N 1.494 122.328 121.223 -0.647 0.000 1.956 131 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 131 L C 2.113 178.953 176.870 -0.050 0.000 1.073 131 L CA 1.841 56.589 54.840 -0.153 0.000 0.762 131 L CB -0.860 41.169 42.059 -0.050 0.000 0.889 131 L HN 0.139 nan 8.230 nan 0.000 0.433 132 S N -1.458 114.199 115.700 -0.072 0.000 2.465 132 S HA -0.203 4.267 4.470 -0.000 0.000 0.241 132 S C 1.773 176.348 174.600 -0.042 0.000 1.000 132 S CA 1.384 59.577 58.200 -0.011 0.000 0.964 132 S CB -0.538 62.631 63.200 -0.051 0.000 0.763 132 S HN 0.532 nan 8.310 nan 0.000 0.512 133 K N -0.008 120.347 120.400 -0.075 0.000 2.354 133 K HA 0.305 4.625 4.320 -0.000 0.000 0.194 133 K C 0.830 177.427 176.600 -0.006 0.000 1.038 133 K CA 0.211 56.459 56.287 -0.066 0.000 1.052 133 K CB 0.588 33.032 32.500 -0.093 0.000 0.861 133 K HN 0.241 nan 8.250 nan 0.000 0.535 134 V N 1.445 121.377 119.914 0.030 0.000 3.070 134 V HA 0.199 4.319 4.120 -0.000 0.000 0.345 134 V C -1.092 175.049 176.094 0.079 0.000 1.403 134 V CA -0.151 62.191 62.300 0.069 0.000 1.155 134 V CB 1.031 32.925 31.823 0.119 0.000 1.140 134 V HN -0.198 nan 8.190 nan 0.000 0.505 135 V N 2.780 122.746 119.914 0.087 0.000 2.524 135 V HA 0.518 4.638 4.120 -0.000 0.000 0.297 135 V C -0.025 176.103 176.094 0.057 0.000 1.035 135 V CA -0.804 61.536 62.300 0.067 0.000 0.867 135 V CB 2.100 33.961 31.823 0.063 0.000 1.004 135 V HN 0.466 nan 8.190 nan 0.000 0.426 136 R N 5.526 126.031 120.500 0.009 0.000 2.531 136 R HA 0.425 4.765 4.340 -0.000 0.000 0.273 136 R C -2.532 173.707 176.300 -0.102 0.000 1.070 136 R CA -1.815 54.267 56.100 -0.029 0.000 1.112 136 R CB 0.405 30.692 30.300 -0.022 0.000 1.049 136 R HN 0.371 nan 8.270 nan 0.000 0.508 137 P HA -0.064 nan 4.420 nan 0.000 0.264 137 P C 0.517 177.737 177.300 -0.135 0.000 1.193 137 P CA 0.774 63.779 63.100 -0.157 0.000 0.763 137 P CB 0.670 32.280 31.700 -0.151 0.000 0.810 138 G N 2.435 111.135 108.800 -0.167 0.000 2.255 138 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.196 138 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.196 138 G C 0.122 174.802 174.900 -0.367 0.000 0.998 138 G CA -0.514 44.450 45.100 -0.226 0.000 0.656 138 G HN 0.571 nan 8.290 nan 0.000 0.490 139 N N -0.329 118.216 118.700 -0.259 0.000 2.467 139 N HA 0.517 5.257 4.740 -0.000 0.000 0.262 139 N C -0.787 174.570 175.510 -0.255 0.000 1.234 139 N CA -0.127 52.778 53.050 -0.241 0.000 0.952 139 N CB 0.520 38.964 38.487 -0.071 0.000 1.158 139 N HN 0.266 nan 8.380 nan 0.000 0.463 140 Y N 0.626 120.993 120.300 0.112 0.000 2.331 140 Y HA 0.399 4.949 4.550 0.000 0.000 0.338 140 Y C 0.047 176.091 175.900 0.239 0.000 0.992 140 Y CA -0.851 57.358 58.100 0.183 0.000 1.121 140 Y CB 1.045 39.700 38.460 0.326 0.000 1.184 140 Y HN 0.224 nan 8.280 nan 0.000 0.469 141 I N 4.118 124.905 120.570 0.362 0.000 2.331 141 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 141 I C -1.021 175.321 176.117 0.374 0.000 0.998 141 I CA -0.612 60.871 61.300 0.305 0.000 1.267 141 I CB 0.516 38.630 38.000 0.190 0.000 1.386 141 I HN 0.470 nan 8.210 nan 0.000 0.476 142 Y N 7.101 127.463 120.300 0.104 0.000 2.404 142 Y HA 0.486 5.036 4.550 -0.000 0.000 0.344 142 Y C 0.193 176.146 175.900 0.089 0.000 0.970 142 Y CA -0.733 57.415 58.100 0.081 0.000 1.180 142 Y CB 0.628 39.125 38.460 0.061 0.000 1.138 142 Y HN 0.312 nan 8.280 nan 0.000 0.510 143 I N 2.919 123.593 120.570 0.173 0.000 2.460 143 I HA 0.232 4.402 4.170 -0.000 0.000 0.298 143 I C -0.427 175.758 176.117 0.114 0.000 0.989 143 I CA -1.001 60.394 61.300 0.159 0.000 1.173 143 I CB 1.557 39.657 38.000 0.167 0.000 1.338 143 I HN 0.514 nan 8.210 nan 0.000 0.456 144 D N 4.914 125.389 120.400 0.124 0.000 3.729 144 D HA -0.204 4.436 4.640 -0.000 0.000 0.242 144 D C 0.062 176.422 176.300 0.099 0.000 1.091 144 D CA 0.584 54.646 54.000 0.103 0.000 1.096 144 D CB -0.633 40.210 40.800 0.072 0.000 0.901 144 D HN 0.753 nan 8.370 nan 0.000 0.416 145 D N 1.449 121.921 120.400 0.120 0.000 2.860 145 D HA -0.184 4.456 4.640 -0.000 0.000 0.229 145 D C 1.405 177.780 176.300 0.126 0.000 1.169 145 D CA 3.009 57.080 54.000 0.119 0.000 0.737 145 D CB -1.245 39.611 40.800 0.093 0.000 1.080 145 D HN 1.268 nan 8.370 nan 0.000 0.424 146 G N -0.796 108.099 108.800 0.157 0.000 2.176 146 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.253 146 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.253 146 G C 1.058 175.949 174.900 -0.014 0.000 0.979 146 G CA 0.423 45.630 45.100 0.178 0.000 0.641 146 G HN 0.798 nan 8.290 nan 0.000 0.530 147 I N -1.532 119.035 120.570 -0.006 0.000 3.291 147 I HA 0.530 4.700 4.170 -0.000 0.000 0.279 147 I C 0.751 176.825 176.117 -0.072 0.000 1.294 147 I CA 0.253 61.523 61.300 -0.050 0.000 1.428 147 I CB 0.110 38.088 38.000 -0.038 0.000 1.070 147 I HN 0.182 nan 8.210 nan 0.000 0.478 148 L N 2.109 123.287 121.223 -0.075 0.000 2.372 148 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 148 L C -0.929 175.849 176.870 -0.153 0.000 0.989 148 L CA -0.457 54.336 54.840 -0.079 0.000 0.841 148 L CB 1.597 43.644 42.059 -0.021 0.000 1.225 148 L HN 0.029 nan 8.230 nan 0.000 0.414 149 I N 6.405 126.842 120.570 -0.222 0.000 2.328 149 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 149 I C -0.519 175.550 176.117 -0.080 0.000 1.012 149 I CA -0.397 60.720 61.300 -0.305 0.000 1.195 149 I CB 0.967 38.640 38.000 -0.544 0.000 1.350 149 I HN 0.507 nan 8.210 nan 0.000 0.464 150 L N 6.211 127.461 121.223 0.045 0.000 2.360 150 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 150 L C -0.152 176.854 176.870 0.226 0.000 1.057 150 L CA -0.611 54.298 54.840 0.114 0.000 0.803 150 L CB 1.434 43.569 42.059 0.126 0.000 1.207 150 L HN 0.558 nan 8.230 nan 0.000 0.445 151 Q N 1.118 121.022 119.800 0.174 0.000 2.340 151 Q HA 0.435 4.775 4.340 -0.000 0.000 0.268 151 Q C -1.292 174.706 176.000 -0.003 0.000 1.031 151 Q CA -0.711 55.166 55.803 0.124 0.000 0.804 151 Q CB 2.447 31.263 28.738 0.130 0.000 1.286 151 Q HN 0.444 nan 8.270 nan 0.000 0.448 152 V N 4.050 123.931 119.914 -0.055 0.000 2.715 152 V HA 0.021 4.141 4.120 -0.000 0.000 0.299 152 V C 0.591 176.619 176.094 -0.111 0.000 1.054 152 V CA 0.064 62.313 62.300 -0.084 0.000 1.077 152 V CB 1.309 33.078 31.823 -0.090 0.000 0.972 152 V HN 0.894 nan 8.190 nan 0.000 0.484 153 Q N 2.100 121.831 119.800 -0.116 0.000 2.644 153 Q HA 0.255 4.595 4.340 -0.000 0.000 0.220 153 Q C 0.638 176.561 176.000 -0.128 0.000 0.866 153 Q CA 0.931 56.670 55.803 -0.106 0.000 0.915 153 Q CB 1.007 29.694 28.738 -0.084 0.000 1.191 153 Q HN 0.947 nan 8.270 nan 0.000 0.641 154 S N -0.587 115.030 115.700 -0.139 0.000 2.643 154 S HA 0.398 4.868 4.470 -0.000 0.000 0.270 154 S C -0.994 173.494 174.600 -0.187 0.000 1.166 154 S CA -0.926 57.157 58.200 -0.194 0.000 0.815 154 S CB 1.033 64.185 63.200 -0.079 0.000 1.139 154 S HN 0.178 nan 8.310 nan 0.000 0.472 155 H N 1.454 120.530 119.070 0.010 0.000 2.864 155 H HA 0.353 4.909 4.556 -0.000 0.000 0.281 155 H C 1.003 176.345 175.328 0.024 0.000 1.093 155 H CA 0.006 56.060 56.048 0.010 0.000 1.453 155 H CB 0.989 30.749 29.762 -0.003 0.000 1.462 155 H HN 0.852 nan 8.280 nan 0.000 0.480 156 E N 2.400 122.684 120.200 0.141 0.000 2.107 156 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 156 E C -0.263 176.367 176.600 0.051 0.000 0.982 156 E CA 1.051 57.507 56.400 0.093 0.000 0.809 156 E CB 0.606 30.360 29.700 0.090 0.000 0.756 156 E HN 0.821 nan 8.360 nan 0.000 0.459 157 D N -2.643 117.787 120.400 0.051 0.000 2.867 157 D HA -0.033 4.607 4.640 -0.000 0.000 0.308 157 D C 0.505 176.811 176.300 0.010 0.000 1.202 157 D CA -0.404 53.609 54.000 0.022 0.000 1.035 157 D CB -0.083 40.717 40.800 -0.001 0.000 1.427 157 D HN -0.011 nan 8.370 nan 0.000 0.570 158 E N -0.937 119.248 120.200 -0.025 0.000 2.333 158 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 158 E C 0.990 177.556 176.600 -0.057 0.000 1.007 158 E CA 1.149 57.509 56.400 -0.066 0.000 0.845 158 E CB -0.312 29.352 29.700 -0.060 0.000 0.766 158 E HN 0.484 nan 8.360 nan 0.000 0.507 159 Q N 0.065 119.853 119.800 -0.020 0.000 2.211 159 Q HA 0.149 4.489 4.340 -0.000 0.000 0.242 159 Q C -0.327 175.669 176.000 -0.007 0.000 0.825 159 Q CA 0.220 56.015 55.803 -0.013 0.000 0.951 159 Q CB 1.718 30.461 28.738 0.009 0.000 1.130 159 Q HN 0.045 nan 8.270 nan 0.000 0.496 160 T N 1.332 115.892 114.554 0.010 0.000 2.807 160 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 160 T C -0.585 174.159 174.700 0.074 0.000 0.993 160 T CA -0.476 61.629 62.100 0.007 0.000 0.970 160 T CB 1.406 70.256 68.868 -0.030 0.000 0.950 160 T HN 0.029 nan 8.240 nan 0.000 0.441 161 L N 2.469 123.722 121.223 0.050 0.000 2.307 161 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 161 L C 0.634 177.532 176.870 0.047 0.000 1.023 161 L CA -0.857 54.008 54.840 0.041 0.000 0.810 161 L CB 1.462 43.511 42.059 -0.016 0.000 1.231 161 L HN 0.645 nan 8.230 nan 0.000 0.423 162 E N 2.557 122.774 120.200 0.028 0.000 2.259 162 E HA 0.283 4.633 4.350 -0.000 0.000 0.281 162 E C -1.462 175.024 176.600 -0.190 0.000 1.037 162 E CA -0.433 55.876 56.400 -0.151 0.000 0.854 162 E CB 0.992 30.685 29.700 -0.013 0.000 1.051 162 E HN 0.597 nan 8.360 nan 0.000 0.409 163 C N 3.417 122.557 119.300 -0.267 0.000 2.563 163 C HA 0.391 4.851 4.460 -0.000 0.000 0.314 163 C C 0.315 175.227 174.990 -0.129 0.000 1.199 163 C CA -0.678 58.255 59.018 -0.143 0.000 1.564 163 C CB 1.649 29.344 27.740 -0.075 0.000 2.173 163 C HN 0.722 nan 8.230 nan 0.000 0.485 164 T N 1.447 115.963 114.554 -0.063 0.000 2.909 164 T HA 0.466 4.816 4.350 -0.000 0.000 0.289 164 T C -0.400 174.301 174.700 0.001 0.000 1.005 164 T CA -0.064 62.015 62.100 -0.034 0.000 1.084 164 T CB 0.575 69.434 68.868 -0.014 0.000 0.975 164 T HN 0.474 nan 8.240 nan 0.000 0.509 165 V N 5.342 125.255 119.914 -0.002 0.000 2.348 165 V HA 0.223 4.343 4.120 -0.000 0.000 0.270 165 V C 1.249 177.343 176.094 -0.001 0.000 1.037 165 V CA -0.292 62.012 62.300 0.006 0.000 0.872 165 V CB 1.019 32.842 31.823 -0.000 0.000 1.002 165 V HN 1.109 nan 8.190 nan 0.000 0.464 166 T N 2.730 117.280 114.554 -0.007 0.000 2.901 166 T HA 0.023 4.373 4.350 -0.000 0.000 0.252 166 T C 1.033 175.700 174.700 -0.055 0.000 1.035 166 T CA 0.384 62.467 62.100 -0.029 0.000 1.142 166 T CB -0.029 68.805 68.868 -0.057 0.000 0.869 166 T HN 0.507 nan 8.240 nan 0.000 0.442 167 N N 1.893 120.550 118.700 -0.072 0.000 2.379 167 N HA 0.267 5.007 4.740 -0.000 0.000 0.260 167 N C -0.480 175.013 175.510 -0.028 0.000 1.254 167 N CA 0.001 53.014 53.050 -0.062 0.000 0.958 167 N CB 0.991 39.429 38.487 -0.082 0.000 1.208 167 N HN 0.314 nan 8.380 nan 0.000 0.532 168 S N 0.002 115.699 115.700 -0.005 0.000 2.112 168 S HA 0.309 4.779 4.470 -0.000 0.000 0.151 168 S C -0.659 173.984 174.600 0.071 0.000 1.723 168 S CA -0.814 57.390 58.200 0.008 0.000 1.263 168 S CB 0.214 63.413 63.200 -0.002 0.000 1.194 168 S HN 0.545 nan 8.310 nan 0.000 0.419 169 H N 0.748 119.773 119.070 -0.075 0.000 2.946 169 H HA 0.550 5.106 4.556 -0.000 0.000 0.365 169 H C -0.702 174.562 175.328 -0.106 0.000 1.197 169 H CA -0.327 55.673 56.048 -0.081 0.000 1.131 169 H CB 2.458 32.178 29.762 -0.070 0.000 1.849 169 H HN 0.532 nan 8.280 nan 0.000 0.555 170 T N 1.800 116.116 114.554 -0.396 0.000 2.928 170 T HA 0.550 4.900 4.350 -0.000 0.000 0.284 170 T C -0.007 174.569 174.700 -0.207 0.000 1.008 170 T CA -0.692 61.216 62.100 -0.319 0.000 1.057 170 T CB 0.176 68.818 68.868 -0.377 0.000 1.018 170 T HN 0.473 nan 8.240 nan 0.000 0.493 171 I N 0.549 120.940 120.570 -0.298 0.000 2.608 171 I HA 0.688 4.858 4.170 -0.000 0.000 0.295 171 I C -0.051 175.886 176.117 -0.300 0.000 1.049 171 I CA -0.872 60.281 61.300 -0.245 0.000 1.063 171 I CB 2.287 40.149 38.000 -0.231 0.000 1.248 171 I HN 0.446 nan 8.210 nan 0.000 0.424 172 S N 2.463 118.106 115.700 -0.096 0.000 2.686 172 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 172 S C -0.422 174.285 174.600 0.178 0.000 1.194 172 S CA -0.516 57.679 58.200 -0.008 0.000 0.990 172 S CB 0.440 63.660 63.200 0.033 0.000 1.029 172 S HN 0.669 nan 8.310 nan 0.000 0.560 173 D N 1.534 122.086 120.400 0.253 0.000 2.583 173 D HA 0.028 4.668 4.640 -0.000 0.000 0.232 173 D C 0.028 176.476 176.300 0.247 0.000 1.128 173 D CA 0.832 55.025 54.000 0.321 0.000 0.859 173 D CB -0.036 40.882 40.800 0.196 0.000 1.169 173 D HN 0.381 nan 8.370 nan 0.000 0.481 174 R N 1.284 121.930 120.500 0.245 0.000 2.877 174 R HA -0.195 4.145 4.340 -0.000 0.000 0.275 174 R C -0.108 176.310 176.300 0.197 0.000 0.924 174 R CA 0.472 56.690 56.100 0.197 0.000 0.715 174 R CB -0.737 29.663 30.300 0.167 0.000 1.761 174 R HN 0.323 nan 8.270 nan 0.000 0.498 175 R N 0.393 121.018 120.500 0.209 0.000 2.607 175 R HA 0.404 4.744 4.340 -0.000 0.000 0.261 175 R C 0.908 177.306 176.300 0.162 0.000 1.051 175 R CA -0.256 55.949 56.100 0.175 0.000 1.110 175 R CB 0.728 31.122 30.300 0.157 0.000 1.158 175 R HN 0.395 nan 8.270 nan 0.000 0.543 176 G N 0.255 109.145 108.800 0.151 0.000 2.378 176 G HA2 0.344 4.304 3.960 -0.000 0.000 0.255 176 G HA3 0.344 4.304 3.960 -0.000 0.000 0.255 176 G C -0.427 174.555 174.900 0.137 0.000 1.270 176 G CA -0.330 44.854 45.100 0.140 0.000 0.876 176 G HN 0.194 nan 8.290 nan 0.000 0.521 177 V N 4.028 124.005 119.914 0.105 0.000 2.459 177 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 177 V C -0.262 175.860 176.094 0.046 0.000 1.029 177 V CA -1.012 61.352 62.300 0.108 0.000 0.874 177 V CB 1.558 33.444 31.823 0.105 0.000 0.985 177 V HN 0.790 nan 8.190 nan 0.000 0.438 178 N N 4.408 123.156 118.700 0.080 0.000 2.240 178 N HA 0.651 5.391 4.740 -0.000 0.000 0.302 178 N C -1.453 174.050 175.510 -0.011 0.000 1.106 178 N CA -0.606 52.436 53.050 -0.013 0.000 0.778 178 N CB 3.045 41.514 38.487 -0.030 0.000 1.431 178 N HN 0.404 nan 8.380 nan 0.000 0.479 179 L N 2.148 123.325 121.223 -0.077 0.000 2.384 179 L HA 0.348 4.688 4.340 -0.000 0.000 0.261 179 L C -2.294 174.529 176.870 -0.078 0.000 1.024 179 L CA -1.578 53.241 54.840 -0.036 0.000 0.899 179 L CB 1.385 43.437 42.059 -0.013 0.000 1.243 179 L HN 0.235 nan 8.230 nan 0.000 0.449 180 P HA 0.057 nan 4.420 nan 0.000 0.263 180 P C 0.832 178.121 177.300 -0.017 0.000 1.195 180 P CA 0.549 63.578 63.100 -0.119 0.000 0.762 180 P CB 1.035 32.621 31.700 -0.189 0.000 0.799 181 G N 1.978 110.780 108.800 0.003 0.000 2.246 181 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.273 181 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.273 181 G C -0.088 174.819 174.900 0.012 0.000 1.055 181 G CA -0.227 44.883 45.100 0.018 0.000 0.851 181 G HN 0.701 nan 8.290 nan 0.000 0.500 182 C N -0.634 118.669 119.300 0.005 0.000 2.634 182 C HA 0.566 5.026 4.460 -0.000 0.000 0.313 182 C C 0.107 175.098 174.990 0.000 0.000 1.198 182 C CA -1.030 57.996 59.018 0.013 0.000 1.605 182 C CB 1.850 29.607 27.740 0.028 0.000 2.196 182 C HN 0.533 nan 8.230 nan 0.000 0.486 183 D N 1.311 121.720 120.400 0.014 0.000 2.336 183 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 183 D C -0.372 175.934 176.300 0.010 0.000 1.213 183 D CA 0.255 54.257 54.000 0.003 0.000 0.870 183 D CB 0.810 41.618 40.800 0.013 0.000 1.076 183 D HN 0.280 nan 8.370 nan 0.000 0.483 184 V N 4.294 124.171 119.914 -0.060 0.000 2.339 184 V HA 0.040 4.160 4.120 -0.000 0.000 0.261 184 V C 0.718 176.769 176.094 -0.072 0.000 1.058 184 V CA -0.486 61.728 62.300 -0.144 0.000 0.897 184 V CB 0.791 32.405 31.823 -0.349 0.000 1.052 184 V HN 0.568 nan 8.190 nan 0.000 0.480 185 D N 3.552 123.995 120.400 0.072 0.000 2.392 185 D HA -0.102 4.538 4.640 -0.000 0.000 0.228 185 D C 0.567 176.902 176.300 0.058 0.000 1.003 185 D CA 0.151 54.197 54.000 0.077 0.000 0.917 185 D CB -0.168 40.700 40.800 0.113 0.000 0.890 185 D HN 0.453 nan 8.370 nan 0.000 0.532 186 L N 0.916 122.150 121.223 0.019 0.000 2.540 186 L HA 0.167 4.507 4.340 -0.000 0.000 0.276 186 L C -1.686 175.178 176.870 -0.010 0.000 1.212 186 L CA -1.333 53.510 54.840 0.004 0.000 0.893 186 L CB 0.059 42.067 42.059 -0.086 0.000 1.138 186 L HN -0.082 nan 8.230 nan 0.000 0.491 187 P HA 0.045 nan 4.420 nan 0.000 0.269 187 P C -0.135 177.173 177.300 0.013 0.000 1.215 187 P CA -0.229 62.880 63.100 0.015 0.000 0.780 187 P CB 0.868 32.584 31.700 0.027 0.000 0.898 188 A N 1.821 124.653 122.820 0.020 0.000 2.072 188 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 188 A C 0.764 178.379 177.584 0.052 0.000 1.156 188 A CA 0.862 52.922 52.037 0.039 0.000 0.701 188 A CB -0.216 18.807 19.000 0.038 0.000 0.816 188 A HN 0.430 nan 8.150 nan 0.000 0.458 189 V N 1.607 121.546 119.914 0.041 0.000 2.385 189 V HA 0.491 4.611 4.120 -0.000 0.000 0.277 189 V C 0.038 176.159 176.094 0.044 0.000 1.012 189 V CA -0.138 62.189 62.300 0.045 0.000 0.832 189 V CB 0.724 32.569 31.823 0.036 0.000 1.028 189 V HN 0.535 nan 8.190 nan 0.000 0.436 190 S N 5.544 121.275 115.700 0.051 0.000 2.624 190 S HA 0.633 5.103 4.470 -0.000 0.000 0.263 190 S C 1.661 176.293 174.600 0.054 0.000 1.287 190 S CA 0.155 58.385 58.200 0.050 0.000 0.990 190 S CB 1.661 64.893 63.200 0.053 0.000 0.950 190 S HN 1.665 nan 8.310 nan 0.000 0.561 191 A N 1.307 124.157 122.820 0.050 0.000 1.917 191 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 191 A C 2.166 179.788 177.584 0.063 0.000 1.182 191 A CA 1.872 53.940 52.037 0.051 0.000 0.633 191 A CB -0.939 18.087 19.000 0.044 0.000 0.819 191 A HN 0.825 nan 8.150 nan 0.000 0.448 192 K N -0.532 119.907 120.400 0.065 0.000 2.217 192 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 192 K C 1.008 177.673 176.600 0.109 0.000 1.051 192 K CA 1.414 57.749 56.287 0.079 0.000 0.952 192 K CB -0.275 32.266 32.500 0.068 0.000 0.736 192 K HN 0.468 nan 8.250 nan 0.000 0.453 193 D N 0.237 120.693 120.400 0.093 0.000 2.149 193 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 193 D C 2.018 178.367 176.300 0.082 0.000 0.972 193 D CA 0.681 54.736 54.000 0.091 0.000 0.835 193 D CB 0.028 40.871 40.800 0.071 0.000 0.966 193 D HN 0.196 nan 8.370 nan 0.000 0.476 194 R N 0.764 121.309 120.500 0.075 0.000 2.073 194 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 194 R C 2.270 178.628 176.300 0.095 0.000 1.134 194 R CA 0.989 57.130 56.100 0.068 0.000 0.952 194 R CB -0.220 30.116 30.300 0.059 0.000 0.850 194 R HN -0.036 nan 8.270 nan 0.000 0.433 195 V N 1.435 121.425 119.914 0.127 0.000 2.332 195 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 195 V C 1.707 177.962 176.094 0.269 0.000 1.055 195 V CA 2.084 64.496 62.300 0.187 0.000 1.038 195 V CB -0.564 31.370 31.823 0.185 0.000 0.651 195 V HN 0.378 nan 8.190 nan 0.000 0.450 196 D N 0.265 120.836 120.400 0.284 0.000 2.103 196 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 196 D C 2.116 178.486 176.300 0.117 0.000 0.997 196 D CA 1.488 55.675 54.000 0.311 0.000 0.833 196 D CB -0.440 40.520 40.800 0.267 0.000 0.961 196 D HN 0.324 nan 8.370 nan 0.000 0.447 197 L N 0.486 121.731 121.223 0.037 0.000 2.127 197 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 197 L C 2.556 179.425 176.870 -0.002 0.000 1.089 197 L CA 1.109 55.931 54.840 -0.030 0.000 0.757 197 L CB -0.292 41.754 42.059 -0.021 0.000 0.899 197 L HN 0.091 nan 8.230 nan 0.000 0.434 198 Q N -1.023 118.809 119.800 0.052 0.000 2.079 198 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 198 Q C 2.184 178.211 176.000 0.044 0.000 0.974 198 Q CA 1.613 57.444 55.803 0.047 0.000 0.840 198 Q CB -0.204 28.579 28.738 0.075 0.000 0.898 198 Q HN 0.445 nan 8.270 nan 0.000 0.430 199 F N 1.079 120.980 119.950 -0.082 0.000 2.126 199 F HA -0.167 4.360 4.527 0.000 0.000 0.299 199 F C 1.995 177.722 175.800 -0.121 0.000 1.096 199 F CA 1.792 59.699 58.000 -0.154 0.000 1.255 199 F CB -0.574 38.159 39.000 -0.444 0.000 0.997 199 F HN 0.013 nan 8.300 nan 0.000 0.479 200 G N 0.091 108.839 108.800 -0.086 0.000 2.446 200 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 200 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 200 G C 1.724 176.498 174.900 -0.210 0.000 1.168 200 G CA 1.341 46.323 45.100 -0.197 0.000 0.771 200 G HN 0.356 nan 8.290 nan 0.000 0.551 201 V N 0.813 120.641 119.914 -0.143 0.000 2.295 201 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 201 V C 2.677 178.691 176.094 -0.134 0.000 1.049 201 V CA 2.268 64.500 62.300 -0.113 0.000 1.024 201 V CB -0.604 31.179 31.823 -0.067 0.000 0.648 201 V HN 0.477 nan 8.190 nan 0.000 0.447 202 E N -0.330 119.775 120.200 -0.158 0.000 2.077 202 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 202 E C 2.238 178.698 176.600 -0.235 0.000 0.989 202 E CA 1.127 57.427 56.400 -0.167 0.000 0.800 202 E CB -0.131 29.477 29.700 -0.152 0.000 0.746 202 E HN 0.486 nan 8.360 nan 0.000 0.452 203 Q N -0.859 118.713 119.800 -0.379 0.000 2.432 203 Q HA 0.051 4.391 4.340 -0.000 0.000 0.205 203 Q C 1.127 176.990 176.000 -0.227 0.000 0.945 203 Q CA 0.849 56.427 55.803 -0.376 0.000 0.924 203 Q CB 0.926 29.278 28.738 -0.643 0.000 1.016 203 Q HN 0.433 nan 8.270 nan 0.000 0.503 204 G N 0.917 109.604 108.800 -0.189 0.000 2.137 204 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 204 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 204 G C 0.397 175.225 174.900 -0.120 0.000 1.002 204 G CA 0.239 45.261 45.100 -0.130 0.000 0.702 204 G HN 0.403 nan 8.290 nan 0.000 0.515 205 V N -2.380 117.449 119.914 -0.142 0.000 3.230 205 V HA 0.252 4.372 4.120 -0.000 0.000 0.302 205 V C 1.187 177.214 176.094 -0.113 0.000 1.158 205 V CA 1.218 63.440 62.300 -0.130 0.000 1.279 205 V CB 0.718 32.445 31.823 -0.160 0.000 0.983 205 V HN 0.251 nan 8.190 nan 0.000 0.506 206 D N 2.565 122.898 120.400 -0.111 0.000 2.324 206 D HA 0.171 4.811 4.640 -0.000 0.000 0.212 206 D C 0.709 176.957 176.300 -0.087 0.000 0.984 206 D CA 1.296 55.245 54.000 -0.085 0.000 0.885 206 D CB 0.501 41.259 40.800 -0.069 0.000 0.996 206 D HN 0.822 nan 8.370 nan 0.000 0.505 207 M N -0.122 119.394 119.600 -0.139 0.000 2.465 207 M HA 0.381 4.861 4.480 -0.000 0.000 0.284 207 M C -1.988 174.181 176.300 -0.219 0.000 1.212 207 M CA -0.860 54.362 55.300 -0.130 0.000 0.910 207 M CB 2.810 35.366 32.600 -0.073 0.000 1.725 207 M HN -0.394 nan 8.290 nan 0.000 0.477 208 I N 3.037 123.541 120.570 -0.110 0.000 2.353 208 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 208 I C -0.968 175.223 176.117 0.124 0.000 0.992 208 I CA -0.411 60.833 61.300 -0.095 0.000 1.268 208 I CB 0.748 38.712 38.000 -0.059 0.000 1.387 208 I HN 0.601 nan 8.210 nan 0.000 0.478 209 F N 4.792 124.698 119.950 -0.072 0.000 2.351 209 F HA 0.414 4.941 4.527 -0.000 0.000 0.362 209 F C 0.887 176.647 175.800 -0.068 0.000 1.131 209 F CA -1.491 56.472 58.000 -0.060 0.000 1.187 209 F CB 0.183 39.153 39.000 -0.049 0.000 1.434 209 F HN 0.458 nan 8.300 nan 0.000 0.553 210 A N 2.483 125.376 122.820 0.121 0.000 2.396 210 A HA 0.494 4.814 4.320 -0.000 0.000 0.279 210 A C 0.494 178.082 177.584 0.006 0.000 1.165 210 A CA -0.237 51.830 52.037 0.049 0.000 0.824 210 A CB -0.028 18.994 19.000 0.038 0.000 1.100 210 A HN 0.533 nan 8.150 nan 0.000 0.516 211 S N 1.489 117.185 115.700 -0.007 0.000 2.584 211 S HA 0.519 4.989 4.470 -0.000 0.000 0.273 211 S C -0.216 174.375 174.600 -0.015 0.000 1.311 211 S CA -0.186 57.924 58.200 -0.150 0.000 1.034 211 S CB -0.132 62.945 63.200 -0.204 0.000 0.939 211 S HN 0.821 nan 8.310 nan 0.000 0.513 212 F N -0.537 119.407 119.950 -0.009 0.000 3.080 212 F HA -0.141 4.386 4.527 0.000 0.000 0.292 212 F C -0.080 175.701 175.800 -0.030 0.000 0.891 212 F CA -0.307 57.678 58.000 -0.024 0.000 1.086 212 F CB -1.776 37.208 39.000 -0.027 0.000 1.095 212 F HN 0.377 nan 8.300 nan 0.000 0.633 213 I N 0.684 121.303 120.570 0.081 0.000 2.471 213 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 213 I C 1.311 177.443 176.117 0.025 0.000 1.079 213 I CA 0.295 61.622 61.300 0.045 0.000 1.398 213 I CB 1.177 39.186 38.000 0.014 0.000 1.403 213 I HN 0.308 nan 8.210 nan 0.000 0.530 214 R N 2.618 123.126 120.500 0.014 0.000 2.125 214 R HA 0.179 4.519 4.340 -0.000 0.000 0.195 214 R C 0.539 176.831 176.300 -0.014 0.000 1.138 214 R CA 0.170 56.263 56.100 -0.013 0.000 1.123 214 R CB -0.060 30.222 30.300 -0.031 0.000 1.049 214 R HN 0.515 nan 8.270 nan 0.000 0.503 215 S N 0.623 116.318 115.700 -0.007 0.000 2.601 215 S HA 0.310 4.780 4.470 -0.000 0.000 0.271 215 S C 0.889 175.488 174.600 -0.002 0.000 1.305 215 S CA -0.179 58.017 58.200 -0.006 0.000 1.022 215 S CB 1.715 64.913 63.200 -0.004 0.000 0.940 215 S HN 0.415 nan 8.310 nan 0.000 0.525 216 A N 1.320 124.138 122.820 -0.003 0.000 2.019 216 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 216 A C 1.929 179.514 177.584 0.001 0.000 1.164 216 A CA 1.415 53.451 52.037 -0.001 0.000 0.644 216 A CB -0.480 18.519 19.000 -0.003 0.000 0.805 216 A HN 0.909 nan 8.150 nan 0.000 0.449 217 E N -0.392 119.809 120.200 0.001 0.000 2.208 217 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 217 E C 2.040 178.644 176.600 0.006 0.000 0.988 217 E CA 1.006 57.408 56.400 0.003 0.000 0.828 217 E CB -0.093 29.608 29.700 0.002 0.000 0.763 217 E HN 0.784 nan 8.360 nan 0.000 0.478 218 Q N -0.146 119.658 119.800 0.007 0.000 2.083 218 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 218 Q C 2.321 178.329 176.000 0.014 0.000 0.969 218 Q CA 1.390 57.201 55.803 0.013 0.000 0.838 218 Q CB 0.187 28.935 28.738 0.017 0.000 0.900 218 Q HN 0.198 nan 8.270 nan 0.000 0.436 219 V N 0.609 120.530 119.914 0.012 0.000 2.324 219 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 219 V C 2.233 178.334 176.094 0.010 0.000 1.060 219 V CA 1.973 64.280 62.300 0.011 0.000 1.042 219 V CB -1.478 30.350 31.823 0.009 0.000 0.650 219 V HN 0.521 nan 8.190 nan 0.000 0.450 220 G N -0.114 108.691 108.800 0.008 0.000 2.491 220 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 220 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 220 G C 1.279 176.184 174.900 0.010 0.000 1.180 220 G CA 1.113 46.218 45.100 0.008 0.000 0.774 220 G HN 0.505 nan 8.290 nan 0.000 0.562 221 D N 0.188 120.595 120.400 0.012 0.000 2.133 221 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 221 D C 2.767 179.076 176.300 0.015 0.000 0.997 221 D CA 1.282 55.291 54.000 0.014 0.000 0.840 221 D CB -0.238 40.573 40.800 0.017 0.000 0.947 221 D HN 0.253 nan 8.370 nan 0.000 0.452 222 V N 0.789 120.712 119.914 0.014 0.000 2.307 222 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 222 V C 2.591 178.688 176.094 0.006 0.000 1.045 222 V CA 1.478 63.785 62.300 0.011 0.000 1.024 222 V CB -0.479 31.351 31.823 0.012 0.000 0.651 222 V HN 0.077 nan 8.190 nan 0.000 0.449 223 R N 0.458 120.961 120.500 0.005 0.000 2.083 223 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 223 R C 2.477 178.779 176.300 0.003 0.000 1.137 223 R CA 1.962 58.063 56.100 0.003 0.000 0.951 223 R CB -0.328 29.974 30.300 0.004 0.000 0.851 223 R HN 0.453 nan 8.270 nan 0.000 0.434 224 K N -0.348 120.056 120.400 0.007 0.000 2.218 224 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 224 K C 1.619 178.225 176.600 0.010 0.000 1.046 224 K CA 1.539 57.831 56.287 0.008 0.000 0.933 224 K CB -0.048 32.458 32.500 0.010 0.000 0.728 224 K HN 0.289 nan 8.250 nan 0.000 0.454 225 A N 0.618 123.444 122.820 0.011 0.000 1.984 225 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 225 A C 1.958 179.546 177.584 0.008 0.000 1.173 225 A CA 0.342 52.388 52.037 0.014 0.000 0.673 225 A CB -0.196 18.815 19.000 0.018 0.000 0.830 225 A HN 0.253 nan 8.150 nan 0.000 0.453 226 L N -0.693 120.529 121.223 -0.001 0.000 2.201 226 L HA 0.102 4.442 4.340 -0.000 0.000 0.212 226 L C 1.681 178.547 176.870 -0.007 0.000 1.105 226 L CA 0.611 55.445 54.840 -0.011 0.000 0.775 226 L CB -0.959 41.089 42.059 -0.019 0.000 0.913 226 L HN 0.630 nan 8.230 nan 0.000 0.440 227 G N -0.028 108.771 108.800 -0.001 0.000 2.697 227 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.240 227 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.240 227 G C -1.716 173.183 174.900 -0.002 0.000 1.346 227 G CA -0.110 44.991 45.100 0.001 0.000 0.887 227 G HN 0.146 nan 8.290 nan 0.000 0.569 228 P HA -0.018 nan 4.420 nan 0.000 0.219 228 P C 1.322 178.619 177.300 -0.005 0.000 1.150 228 P CA 1.596 64.696 63.100 -0.001 0.000 0.814 228 P CB -0.013 31.688 31.700 0.001 0.000 0.787 229 K N -0.507 119.889 120.400 -0.007 0.000 2.555 229 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 229 K C 1.397 177.985 176.600 -0.020 0.000 1.032 229 K CA 0.770 57.050 56.287 -0.012 0.000 1.004 229 K CB -0.229 32.263 32.500 -0.013 0.000 0.804 229 K HN 0.196 nan 8.250 nan 0.000 0.496 230 G N 1.092 109.881 108.800 -0.019 0.000 4.424 230 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.287 230 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.287 230 G C 0.801 175.690 174.900 -0.018 0.000 1.023 230 G CA -0.445 44.639 45.100 -0.025 0.000 0.790 230 G HN 0.122 nan 8.290 nan 0.000 0.468 231 R N 0.224 120.718 120.500 -0.011 0.000 2.211 231 R HA -0.081 4.259 4.340 -0.000 0.000 0.240 231 R C 0.554 176.852 176.300 -0.004 0.000 1.144 231 R CA 1.565 57.662 56.100 -0.005 0.000 0.992 231 R CB -0.153 30.147 30.300 -0.001 0.000 0.869 231 R HN 0.127 nan 8.270 nan 0.000 0.462 232 D N 0.763 121.159 120.400 -0.007 0.000 2.348 232 D HA 0.154 4.794 4.640 -0.000 0.000 0.211 232 D C 0.511 176.805 176.300 -0.010 0.000 0.998 232 D CA 0.158 54.156 54.000 -0.004 0.000 0.873 232 D CB 0.183 40.982 40.800 -0.002 0.000 0.925 232 D HN 0.255 nan 8.370 nan 0.000 0.524 233 I N 1.866 122.424 120.570 -0.020 0.000 2.533 233 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 233 I C 0.889 176.996 176.117 -0.016 0.000 1.109 233 I CA -0.049 61.233 61.300 -0.030 0.000 1.412 233 I CB 0.721 38.692 38.000 -0.049 0.000 1.396 233 I HN -0.299 nan 8.210 nan 0.000 0.543 234 M N 7.007 126.602 119.600 -0.009 0.000 2.217 234 M HA 0.247 4.727 4.480 -0.000 0.000 0.352 234 M C -0.265 176.051 176.300 0.026 0.000 1.376 234 M CA 0.266 55.575 55.300 0.014 0.000 1.107 234 M CB 0.420 33.038 32.600 0.030 0.000 1.723 234 M HN 0.420 nan 8.290 nan 0.000 0.461 235 I N 5.120 125.710 120.570 0.032 0.000 2.291 235 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 235 I C -0.319 175.838 176.117 0.067 0.000 1.050 235 I CA -0.429 60.897 61.300 0.043 0.000 1.245 235 I CB 0.451 38.466 38.000 0.024 0.000 1.405 235 I HN 0.462 nan 8.210 nan 0.000 0.478 236 I N 6.107 126.753 120.570 0.127 0.000 2.307 236 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 236 I C 0.181 176.327 176.117 0.048 0.000 1.021 236 I CA -0.442 60.921 61.300 0.105 0.000 1.224 236 I CB 0.863 38.973 38.000 0.184 0.000 1.376 236 I HN 0.504 nan 8.210 nan 0.000 0.470 237 C N 6.471 125.768 119.300 -0.005 0.000 2.585 237 C HA 0.220 4.680 4.460 -0.000 0.000 0.406 237 C C 1.001 175.939 174.990 -0.085 0.000 1.312 237 C CA -0.785 58.216 59.018 -0.028 0.000 1.924 237 C CB -0.452 27.276 27.740 -0.020 0.000 2.578 237 C HN 0.601 nan 8.230 nan 0.000 0.580 238 K N 3.462 123.798 120.400 -0.107 0.000 2.276 238 K HA 0.420 4.740 4.320 -0.000 0.000 0.285 238 K C -0.385 176.139 176.600 -0.128 0.000 1.062 238 K CA -0.175 56.014 56.287 -0.163 0.000 0.918 238 K CB 0.553 32.922 32.500 -0.218 0.000 1.055 238 K HN 0.485 nan 8.250 nan 0.000 0.477 239 I N 3.684 124.189 120.570 -0.107 0.000 2.301 239 I HA 0.085 4.255 4.170 -0.000 0.000 0.292 239 I C 0.624 176.700 176.117 -0.069 0.000 1.046 239 I CA 0.358 61.618 61.300 -0.066 0.000 1.282 239 I CB 0.761 38.735 38.000 -0.043 0.000 1.409 239 I HN 0.788 nan 8.210 nan 0.000 0.484 240 E N 4.102 124.273 120.200 -0.050 0.000 2.601 240 E HA 0.071 4.421 4.350 -0.000 0.000 0.219 240 E C -0.348 176.302 176.600 0.083 0.000 0.964 240 E CA -0.080 56.299 56.400 -0.035 0.000 1.050 240 E CB 0.738 30.302 29.700 -0.228 0.000 1.068 240 E HN 0.832 nan 8.360 nan 0.000 0.496 241 N N -1.817 116.927 118.700 0.073 0.000 2.934 241 N HA 0.029 4.769 4.740 -0.000 0.000 0.253 241 N C 0.416 175.949 175.510 0.039 0.000 1.466 241 N CA -0.644 52.451 53.050 0.074 0.000 0.858 241 N CB 0.307 38.831 38.487 0.061 0.000 1.459 241 N HN -0.075 nan 8.380 nan 0.000 0.532 242 H N -1.547 117.532 119.070 0.014 0.000 2.389 242 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 242 H C 1.115 176.447 175.328 0.006 0.000 1.081 242 H CA 1.613 57.664 56.048 0.005 0.000 1.345 242 H CB -0.142 29.618 29.762 -0.003 0.000 1.393 242 H HN 0.582 nan 8.280 nan 0.000 0.520 243 Q N 0.747 120.175 119.800 -0.620 0.000 2.133 243 Q HA -0.091 4.249 4.340 -0.000 0.000 0.208 243 Q C 2.680 178.597 176.000 -0.138 0.000 0.991 243 Q CA 1.975 57.551 55.803 -0.377 0.000 0.867 243 Q CB -0.658 27.881 28.738 -0.332 0.000 0.911 243 Q HN 0.740 nan 8.270 nan 0.000 0.417 244 G N -0.794 107.953 108.800 -0.088 0.000 2.394 244 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 244 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 244 G C 1.471 176.361 174.900 -0.016 0.000 1.165 244 G CA 0.699 45.778 45.100 -0.034 0.000 0.784 244 G HN 0.260 nan 8.290 nan 0.000 0.535 245 V N 0.434 120.348 119.914 0.000 0.000 2.295 245 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 245 V C 2.796 178.902 176.094 0.019 0.000 1.049 245 V CA 2.063 64.373 62.300 0.018 0.000 1.024 245 V CB -0.515 31.334 31.823 0.043 0.000 0.648 245 V HN 0.393 nan 8.190 nan 0.000 0.447 246 Q N -0.430 119.386 119.800 0.027 0.000 2.364 246 Q HA -0.130 4.210 4.340 -0.000 0.000 0.209 246 Q C 1.059 177.065 176.000 0.009 0.000 0.977 246 Q CA 0.894 56.715 55.803 0.031 0.000 0.885 246 Q CB -0.011 28.759 28.738 0.054 0.000 0.941 246 Q HN 0.581 nan 8.270 nan 0.000 0.464 247 N N -0.373 118.325 118.700 -0.004 0.000 2.291 247 N HA 0.044 4.784 4.740 -0.000 0.000 0.244 247 N C 0.690 176.195 175.510 -0.007 0.000 1.216 247 N CA 0.035 53.080 53.050 -0.007 0.000 0.879 247 N CB 0.629 39.108 38.487 -0.015 0.000 1.167 247 N HN 0.150 nan 8.380 nan 0.000 0.515 248 I N 1.336 121.903 120.570 -0.005 0.000 2.248 248 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 248 I C 1.409 177.521 176.117 -0.007 0.000 1.107 248 I CA 1.677 62.972 61.300 -0.007 0.000 1.373 248 I CB 0.119 38.116 38.000 -0.005 0.000 1.055 248 I HN -0.004 nan 8.210 nan 0.000 0.418 249 D N 0.028 120.424 120.400 -0.006 0.000 2.088 249 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 249 D C 2.509 178.805 176.300 -0.007 0.000 0.992 249 D CA 2.152 56.148 54.000 -0.007 0.000 0.831 249 D CB -0.654 40.142 40.800 -0.006 0.000 0.973 249 D HN 0.499 nan 8.370 nan 0.000 0.447 250 S N -0.035 115.661 115.700 -0.006 0.000 2.419 250 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 250 S C 2.214 176.811 174.600 -0.005 0.000 1.019 250 S CA 0.699 58.895 58.200 -0.006 0.000 0.982 250 S CB -0.615 62.582 63.200 -0.006 0.000 0.789 250 S HN 0.280 nan 8.310 nan 0.000 0.490 251 I N 1.204 121.770 120.570 -0.006 0.000 2.206 251 I HA -0.062 4.108 4.170 -0.000 0.000 0.239 251 I C 2.509 178.623 176.117 -0.005 0.000 1.078 251 I CA 1.117 62.414 61.300 -0.006 0.000 1.367 251 I CB -0.433 37.562 38.000 -0.009 0.000 1.078 251 I HN 0.245 nan 8.210 nan 0.000 0.413 252 I N 0.908 121.474 120.570 -0.007 0.000 2.145 252 I HA -0.362 3.808 4.170 -0.000 0.000 0.244 252 I C 2.612 178.727 176.117 -0.003 0.000 1.075 252 I CA 1.761 63.057 61.300 -0.006 0.000 1.332 252 I CB -0.449 37.547 38.000 -0.008 0.000 1.033 252 I HN 0.319 nan 8.210 nan 0.000 0.410 253 E N 1.369 121.567 120.200 -0.004 0.000 2.095 253 E HA -0.292 4.058 4.350 -0.000 0.000 0.212 253 E C 1.915 178.515 176.600 -0.000 0.000 1.044 253 E CA 2.007 58.405 56.400 -0.003 0.000 0.857 253 E CB -0.084 29.613 29.700 -0.005 0.000 0.764 253 E HN 0.396 nan 8.360 nan 0.000 0.462 254 E N -0.372 119.828 120.200 -0.000 0.000 2.479 254 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 254 E C 0.008 176.610 176.600 0.005 0.000 1.049 254 E CA 0.412 56.813 56.400 0.002 0.000 0.870 254 E CB 0.561 30.261 29.700 0.001 0.000 0.944 254 E HN 0.267 nan 8.360 nan 0.000 0.492 255 S N -0.274 115.429 115.700 0.005 0.000 2.664 255 S HA 0.250 4.720 4.470 -0.000 0.000 0.304 255 S C 0.459 175.066 174.600 0.012 0.000 1.099 255 S CA -0.806 57.399 58.200 0.009 0.000 1.003 255 S CB 1.776 64.979 63.200 0.006 0.000 1.092 255 S HN -0.193 nan 8.310 nan 0.000 0.525 256 D N 0.677 121.088 120.400 0.019 0.000 2.355 256 D HA 0.308 4.948 4.640 -0.000 0.000 0.218 256 D C 0.884 177.200 176.300 0.025 0.000 1.004 256 D CA 1.125 55.139 54.000 0.024 0.000 0.880 256 D CB 0.153 40.971 40.800 0.030 0.000 0.911 256 D HN 0.841 nan 8.370 nan 0.000 0.528 257 G N -0.279 108.532 108.800 0.018 0.000 2.316 257 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 257 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 257 G C -1.966 172.924 174.900 -0.017 0.000 1.399 257 G CA -0.721 44.383 45.100 0.007 0.000 0.833 257 G HN -0.070 nan 8.290 nan 0.000 0.565 258 I N 0.800 121.346 120.570 -0.040 0.000 2.582 258 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 258 I C -0.294 175.752 176.117 -0.118 0.000 1.066 258 I CA -0.741 60.518 61.300 -0.069 0.000 1.053 258 I CB 1.885 39.857 38.000 -0.046 0.000 1.241 258 I HN 0.669 nan 8.210 nan 0.000 0.421 259 M N 6.524 126.021 119.600 -0.172 0.000 2.167 259 M HA 0.459 4.939 4.480 -0.000 0.000 0.333 259 M C -1.480 174.729 176.300 -0.153 0.000 1.030 259 M CA -0.690 54.478 55.300 -0.221 0.000 0.963 259 M CB 1.574 33.936 32.600 -0.396 0.000 1.589 259 M HN 0.258 nan 8.290 nan 0.000 0.431 260 V N 5.234 125.081 119.914 -0.113 0.000 2.322 260 V HA 0.340 4.460 4.120 -0.000 0.000 0.258 260 V C 0.458 176.507 176.094 -0.074 0.000 1.074 260 V CA -0.488 61.767 62.300 -0.075 0.000 0.909 260 V CB 0.387 32.184 31.823 -0.044 0.000 1.090 260 V HN 0.882 nan 8.190 nan 0.000 0.486 261 A N 5.333 128.104 122.820 -0.082 0.000 2.798 261 A HA 0.453 4.773 4.320 -0.000 0.000 0.316 261 A C 1.363 178.927 177.584 -0.034 0.000 1.506 261 A CA -0.490 51.503 52.037 -0.073 0.000 1.162 261 A CB -0.112 18.820 19.000 -0.113 0.000 1.138 261 A HN 0.852 nan 8.150 nan 0.000 0.532 262 R N 1.822 122.311 120.500 -0.019 0.000 2.097 262 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 262 R C 2.375 178.684 176.300 0.015 0.000 1.135 262 R CA 2.271 58.371 56.100 0.001 0.000 0.934 262 R CB -0.686 29.617 30.300 0.006 0.000 0.846 262 R HN 0.688 nan 8.270 nan 0.000 0.431 263 G N 0.927 109.737 108.800 0.018 0.000 2.513 263 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 263 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 263 G C 1.006 175.935 174.900 0.048 0.000 1.160 263 G CA 1.364 46.484 45.100 0.034 0.000 0.767 263 G HN 0.268 nan 8.290 nan 0.000 0.571 264 D N 0.415 120.837 120.400 0.037 0.000 2.097 264 D HA -0.057 4.583 4.640 -0.000 0.000 0.195 264 D C 2.737 179.081 176.300 0.073 0.000 0.989 264 D CA 0.663 54.700 54.000 0.061 0.000 0.827 264 D CB -0.201 40.604 40.800 0.008 0.000 0.966 264 D HN 0.297 nan 8.370 nan 0.000 0.456 265 L N 0.706 121.956 121.223 0.046 0.000 2.042 265 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 265 L C 2.493 179.399 176.870 0.059 0.000 1.076 265 L CA 1.377 56.249 54.840 0.053 0.000 0.749 265 L CB -0.615 41.464 42.059 0.034 0.000 0.893 265 L HN 0.053 nan 8.230 nan 0.000 0.432 266 G N -0.930 107.902 108.800 0.054 0.000 2.708 266 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.210 266 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.210 266 G C 1.455 176.401 174.900 0.078 0.000 1.141 266 G CA 0.441 45.575 45.100 0.056 0.000 0.788 266 G HN 0.193 nan 8.290 nan 0.000 0.531 267 V N 1.065 121.037 119.914 0.096 0.000 2.283 267 V HA -0.105 4.015 4.120 -0.000 0.000 0.243 267 V C 2.450 178.631 176.094 0.146 0.000 1.039 267 V CA 2.149 64.534 62.300 0.142 0.000 1.016 267 V CB -0.213 31.695 31.823 0.142 0.000 0.650 267 V HN 0.601 nan 8.190 nan 0.000 0.449 268 E N -0.396 119.837 120.200 0.055 0.000 2.498 268 E HA 0.247 4.597 4.350 -0.000 0.000 0.203 268 E C 0.153 176.766 176.600 0.023 0.000 1.013 268 E CA 0.013 56.417 56.400 0.006 0.000 0.927 268 E CB 0.478 30.114 29.700 -0.107 0.000 1.012 268 E HN 0.487 nan 8.360 nan 0.000 0.482 269 I N 3.123 123.717 120.570 0.040 0.000 2.339 269 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 269 I C -2.396 173.739 176.117 0.031 0.000 0.994 269 I CA -2.732 58.584 61.300 0.027 0.000 1.191 269 I CB 1.163 39.184 38.000 0.035 0.000 1.343 269 I HN -0.323 nan 8.210 nan 0.000 0.458 270 P HA -0.148 nan 4.420 nan 0.000 0.261 270 P C 0.749 178.060 177.300 0.019 0.000 1.158 270 P CA 0.301 63.412 63.100 0.018 0.000 0.758 270 P CB 0.675 32.380 31.700 0.009 0.000 0.763 271 A N 4.806 127.637 122.820 0.018 0.000 2.009 271 A HA -0.266 4.054 4.320 -0.000 0.000 0.222 271 A C 1.887 179.481 177.584 0.016 0.000 1.175 271 A CA 2.103 54.151 52.037 0.018 0.000 0.651 271 A CB -0.732 18.276 19.000 0.013 0.000 0.815 271 A HN 0.699 nan 8.150 nan 0.000 0.459 272 E N -0.248 119.959 120.200 0.012 0.000 2.140 272 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 272 E C 1.633 178.240 176.600 0.011 0.000 0.973 272 E CA 0.949 57.356 56.400 0.011 0.000 0.829 272 E CB -0.429 29.276 29.700 0.007 0.000 0.781 272 E HN 0.617 nan 8.360 nan 0.000 0.466 273 K N 1.053 121.459 120.400 0.010 0.000 2.211 273 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 273 K C 2.276 178.885 176.600 0.014 0.000 1.050 273 K CA 1.055 57.349 56.287 0.010 0.000 0.945 273 K CB -0.016 32.489 32.500 0.008 0.000 0.732 273 K HN -0.017 nan 8.250 nan 0.000 0.451 274 V N 1.228 121.152 119.914 0.017 0.000 2.287 274 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 274 V C 2.359 178.463 176.094 0.017 0.000 1.053 274 V CA 1.540 63.852 62.300 0.019 0.000 1.027 274 V CB -0.420 31.416 31.823 0.022 0.000 0.646 274 V HN 0.056 nan 8.190 nan 0.000 0.447 275 V N -0.156 119.769 119.914 0.018 0.000 2.250 275 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 275 V C 2.414 178.520 176.094 0.020 0.000 1.060 275 V CA 2.399 64.711 62.300 0.020 0.000 1.030 275 V CB -0.673 31.163 31.823 0.021 0.000 0.643 275 V HN 0.412 nan 8.190 nan 0.000 0.445 276 V N 0.054 119.977 119.914 0.016 0.000 2.255 276 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 276 V C 2.725 178.826 176.094 0.012 0.000 1.051 276 V CA 2.129 64.436 62.300 0.013 0.000 1.018 276 V CB -1.290 30.538 31.823 0.008 0.000 0.641 276 V HN 0.591 nan 8.190 nan 0.000 0.445 277 A N -0.710 122.117 122.820 0.013 0.000 1.927 277 A HA -0.385 3.935 4.320 -0.000 0.000 0.220 277 A C 2.263 179.853 177.584 0.010 0.000 1.185 277 A CA 2.542 54.587 52.037 0.012 0.000 0.639 277 A CB -0.678 18.332 19.000 0.017 0.000 0.820 277 A HN 0.665 nan 8.150 nan 0.000 0.451 278 Q N -0.222 119.585 119.800 0.012 0.000 2.030 278 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 278 Q C 2.012 178.023 176.000 0.018 0.000 0.986 278 Q CA 2.208 58.019 55.803 0.012 0.000 0.843 278 Q CB -0.170 28.578 28.738 0.017 0.000 0.904 278 Q HN 0.727 nan 8.270 nan 0.000 0.420 279 K N 0.165 120.578 120.400 0.022 0.000 2.002 279 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 279 K C 2.166 178.773 176.600 0.011 0.000 1.048 279 K CA 1.786 58.088 56.287 0.024 0.000 0.930 279 K CB -0.292 32.220 32.500 0.020 0.000 0.714 279 K HN 0.270 nan 8.250 nan 0.000 0.438 280 I N 1.466 122.039 120.570 0.004 0.000 2.151 280 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 280 I C 2.314 178.429 176.117 -0.003 0.000 1.080 280 I CA 1.343 62.641 61.300 -0.002 0.000 1.339 280 I CB -0.448 37.552 38.000 -0.000 0.000 1.039 280 I HN 0.154 nan 8.210 nan 0.000 0.409 281 L N 0.280 121.503 121.223 0.000 0.000 2.005 281 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 281 L C 2.627 179.498 176.870 0.001 0.000 1.072 281 L CA 1.778 56.616 54.840 -0.003 0.000 0.744 281 L CB -0.625 41.430 42.059 -0.008 0.000 0.895 281 L HN 0.251 nan 8.230 nan 0.000 0.433 282 I N -0.497 120.080 120.570 0.012 0.000 2.179 282 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 282 I C 2.699 178.836 176.117 0.033 0.000 1.088 282 I CA 1.194 62.512 61.300 0.030 0.000 1.357 282 I CB -0.259 37.772 38.000 0.052 0.000 1.051 282 I HN 0.167 nan 8.210 nan 0.000 0.409 283 S N 0.301 116.009 115.700 0.013 0.000 2.382 283 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 283 S C 1.980 176.566 174.600 -0.023 0.000 1.027 283 S CA 1.256 59.445 58.200 -0.019 0.000 0.991 283 S CB -0.157 63.013 63.200 -0.050 0.000 0.823 283 S HN 0.332 nan 8.310 nan 0.000 0.469 284 K N 0.115 120.505 120.400 -0.016 0.000 2.097 284 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 284 K C 2.299 178.891 176.600 -0.012 0.000 1.049 284 K CA 1.326 57.603 56.287 -0.016 0.000 0.933 284 K CB -0.266 32.226 32.500 -0.013 0.000 0.717 284 K HN 0.365 nan 8.250 nan 0.000 0.442 285 C N 0.489 119.787 119.300 -0.004 0.000 2.489 285 C HA -0.042 4.418 4.460 -0.000 0.000 0.279 285 C C 2.188 177.180 174.990 0.004 0.000 1.266 285 C CA 0.602 59.620 59.018 -0.000 0.000 1.707 285 C CB -1.149 26.593 27.740 0.004 0.000 2.059 285 C HN 0.565 nan 8.230 nan 0.000 0.481 286 N N 0.433 119.146 118.700 0.023 0.000 2.132 286 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 286 N C 1.528 177.030 175.510 -0.014 0.000 1.015 286 N CA 1.303 54.380 53.050 0.044 0.000 0.864 286 N CB -0.137 38.419 38.487 0.116 0.000 1.006 286 N HN 0.297 nan 8.380 nan 0.000 0.430 287 V N 0.708 120.600 119.914 -0.037 0.000 2.453 287 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 287 V C 1.991 178.053 176.094 -0.054 0.000 1.048 287 V CA 1.673 63.935 62.300 -0.062 0.000 1.049 287 V CB -0.316 31.474 31.823 -0.055 0.000 0.672 287 V HN 0.358 nan 8.190 nan 0.000 0.457 288 A N -1.006 121.795 122.820 -0.032 0.000 2.169 288 A HA 0.367 4.687 4.320 -0.000 0.000 0.212 288 A C 1.967 179.540 177.584 -0.019 0.000 1.153 288 A CA 1.078 53.104 52.037 -0.019 0.000 0.756 288 A CB -0.318 18.676 19.000 -0.010 0.000 0.813 288 A HN 1.202 nan 8.150 nan 0.000 0.471 289 G N -0.795 107.987 108.800 -0.029 0.000 2.143 289 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 289 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 289 G C 0.139 175.039 174.900 0.001 0.000 0.981 289 G CA 0.645 45.730 45.100 -0.025 0.000 0.665 289 G HN 0.581 nan 8.290 nan 0.000 0.528 290 K N 1.427 121.830 120.400 0.004 0.000 2.130 290 K HA 0.496 4.816 4.320 -0.000 0.000 0.268 290 K C -2.150 174.457 176.600 0.012 0.000 0.983 290 K CA -2.004 54.289 56.287 0.011 0.000 0.893 290 K CB 1.616 34.121 32.500 0.009 0.000 1.066 290 K HN 0.020 nan 8.250 nan 0.000 0.450 291 P HA -0.066 nan 4.420 nan 0.000 0.264 291 P C -0.839 176.461 177.300 -0.001 0.000 1.193 291 P CA -0.054 63.055 63.100 0.015 0.000 0.763 291 P CB 0.805 32.522 31.700 0.028 0.000 0.810 292 V N 5.272 125.182 119.914 -0.006 0.000 2.680 292 V HA 0.489 4.609 4.120 -0.000 0.000 0.309 292 V C -0.458 175.612 176.094 -0.039 0.000 1.052 292 V CA -1.117 61.167 62.300 -0.027 0.000 0.908 292 V CB 1.664 33.479 31.823 -0.013 0.000 1.001 292 V HN 0.292 nan 8.190 nan 0.000 0.431 293 I N 6.238 126.761 120.570 -0.078 0.000 2.362 293 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 293 I C 0.076 176.146 176.117 -0.078 0.000 0.994 293 I CA -0.310 60.937 61.300 -0.089 0.000 1.158 293 I CB 1.423 39.322 38.000 -0.169 0.000 1.315 293 I HN 0.595 nan 8.210 nan 0.000 0.451 294 C N 5.829 125.101 119.300 -0.047 0.000 2.629 294 C HA 0.608 5.068 4.460 -0.000 0.000 0.410 294 C C 1.284 176.248 174.990 -0.043 0.000 1.339 294 C CA 0.251 59.248 59.018 -0.036 0.000 1.810 294 C CB -0.602 27.127 27.740 -0.018 0.000 2.549 294 C HN 0.990 nan 8.230 nan 0.000 0.589 295 A N 4.332 127.124 122.820 -0.046 0.000 1.949 295 A HA 0.442 4.762 4.320 -0.000 0.000 0.200 295 A C 0.923 178.490 177.584 -0.028 0.000 2.254 295 A CA 0.773 52.776 52.037 -0.057 0.000 1.206 295 A CB -0.863 18.077 19.000 -0.100 0.000 1.110 295 A HN 0.864 nan 8.150 nan 0.000 0.628 296 T N -1.617 112.923 114.554 -0.024 0.000 2.849 296 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 296 T C -0.102 174.602 174.700 0.008 0.000 1.004 296 T CA 0.288 62.386 62.100 -0.003 0.000 1.021 296 T CB 0.835 69.703 68.868 -0.000 0.000 1.013 296 T HN 0.510 nan 8.240 nan 0.000 0.527 297 Q N 0.439 120.249 119.800 0.018 0.000 2.447 297 Q HA -0.127 4.213 4.340 -0.000 0.000 0.348 297 Q C -0.782 175.228 176.000 0.017 0.000 1.421 297 Q CA 0.304 56.120 55.803 0.022 0.000 0.978 297 Q CB -1.116 27.637 28.738 0.026 0.000 1.191 297 Q HN 0.588 nan 8.270 nan 0.000 0.371 298 M N 0.917 120.525 119.600 0.013 0.000 2.268 298 M HA 0.268 4.748 4.480 -0.000 0.000 0.344 298 M C 0.670 176.976 176.300 0.010 0.000 1.106 298 M CA -0.523 54.784 55.300 0.011 0.000 1.010 298 M CB 1.322 33.927 32.600 0.009 0.000 1.649 298 M HN 0.450 nan 8.290 nan 0.000 0.443 299 L N 1.971 123.200 121.223 0.011 0.000 3.941 299 L HA -0.309 4.031 4.340 -0.000 0.000 0.455 299 L C 1.475 178.343 176.870 -0.003 0.000 1.179 299 L CA 0.306 55.149 54.840 0.005 0.000 0.782 299 L CB -1.386 40.675 42.059 0.003 0.000 1.679 299 L HN 0.815 nan 8.230 nan 0.000 0.871 300 E N 0.907 121.113 120.200 0.010 0.000 2.065 300 E HA -0.301 4.049 4.350 -0.000 0.000 0.201 300 E C 2.015 178.625 176.600 0.017 0.000 1.016 300 E CA 2.021 58.431 56.400 0.016 0.000 0.818 300 E CB 0.061 29.785 29.700 0.041 0.000 0.749 300 E HN 0.776 nan 8.360 nan 0.000 0.453 301 S N -0.243 115.483 115.700 0.042 0.000 2.507 301 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 301 S C 1.736 176.359 174.600 0.038 0.000 0.988 301 S CA 0.561 58.815 58.200 0.091 0.000 0.944 301 S CB -0.092 63.157 63.200 0.081 0.000 0.762 301 S HN 0.247 nan 8.310 nan 0.000 0.526 302 M N 1.740 121.321 119.600 -0.031 0.000 2.691 302 M HA 0.048 4.528 4.480 -0.000 0.000 0.227 302 M C 1.029 177.287 176.300 -0.070 0.000 1.120 302 M CA 0.501 55.768 55.300 -0.055 0.000 1.034 302 M CB -0.699 31.845 32.600 -0.094 0.000 1.675 302 M HN 0.402 nan 8.290 nan 0.000 0.514 303 T N -0.873 113.535 114.554 -0.242 0.000 2.985 303 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 303 T C 0.633 174.915 174.700 -0.698 0.000 1.076 303 T CA 1.139 62.891 62.100 -0.581 0.000 1.135 303 T CB 0.003 68.293 68.868 -0.965 0.000 0.890 303 T HN 0.462 nan 8.240 nan 0.000 0.480 304 Y N 0.168 120.537 120.300 0.115 0.000 2.540 304 Y HA 0.428 4.978 4.550 -0.000 0.000 0.257 304 Y C 0.024 176.072 175.900 0.246 0.000 1.090 304 Y CA -1.248 56.930 58.100 0.129 0.000 1.242 304 Y CB 0.083 38.581 38.460 0.065 0.000 1.325 304 Y HN 0.054 nan 8.280 nan 0.000 0.544 305 N N 1.774 120.654 118.700 0.299 0.000 2.249 305 N HA 0.262 5.002 4.740 -0.000 0.000 0.296 305 N C -2.405 172.904 175.510 -0.335 0.000 1.051 305 N CA -1.846 51.256 53.050 0.086 0.000 0.815 305 N CB 2.062 40.573 38.487 0.040 0.000 1.487 305 N HN -0.281 nan 8.380 nan 0.000 0.475 306 P HA -0.093 nan 4.420 nan 0.000 0.226 306 P C -0.363 176.551 177.300 -0.643 0.000 1.153 306 P CA 1.063 63.545 63.100 -1.031 0.000 0.777 306 P CB 0.578 31.809 31.700 -0.782 0.000 0.794 307 R N 0.055 120.313 120.500 -0.404 0.000 2.686 307 R HA 0.451 4.791 4.340 -0.000 0.000 0.286 307 R C -2.482 173.706 176.300 -0.186 0.000 0.969 307 R CA -2.269 53.642 56.100 -0.315 0.000 0.898 307 R CB 2.103 32.320 30.300 -0.137 0.000 1.183 307 R HN -0.029 nan 8.270 nan 0.000 0.456 308 P HA 0.072 nan 4.420 nan 0.000 0.274 308 P C -0.683 176.613 177.300 -0.008 0.000 1.256 308 P CA -0.363 62.707 63.100 -0.050 0.000 0.795 308 P CB 0.693 32.386 31.700 -0.011 0.000 1.038 309 T N -2.194 112.364 114.554 0.007 0.000 2.909 309 T HA 0.267 4.617 4.350 -0.000 0.000 0.289 309 T C 1.292 176.007 174.700 0.025 0.000 1.005 309 T CA -0.585 61.525 62.100 0.017 0.000 1.084 309 T CB 1.251 70.129 68.868 0.018 0.000 0.975 309 T HN 0.291 nan 8.240 nan 0.000 0.509 310 R N 2.360 122.876 120.500 0.027 0.000 2.196 310 R HA -0.260 4.080 4.340 -0.000 0.000 0.244 310 R C 2.426 178.745 176.300 0.031 0.000 1.121 310 R CA 2.671 58.789 56.100 0.030 0.000 0.930 310 R CB -1.391 28.924 30.300 0.026 0.000 0.890 310 R HN 0.897 nan 8.270 nan 0.000 0.435 311 A N -0.144 122.693 122.820 0.027 0.000 1.933 311 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 311 A C 2.152 179.754 177.584 0.030 0.000 1.175 311 A CA 1.793 53.847 52.037 0.028 0.000 0.628 311 A CB -0.617 18.397 19.000 0.023 0.000 0.814 311 A HN 0.636 nan 8.150 nan 0.000 0.444 312 E N -0.530 119.686 120.200 0.027 0.000 2.118 312 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 312 E C 1.966 178.583 176.600 0.029 0.000 0.992 312 E CA 1.323 57.738 56.400 0.026 0.000 0.804 312 E CB -0.184 29.529 29.700 0.021 0.000 0.741 312 E HN 0.412 nan 8.360 nan 0.000 0.458 313 V N 0.668 120.603 119.914 0.035 0.000 2.237 313 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 313 V C 2.469 178.585 176.094 0.036 0.000 1.046 313 V CA 1.987 64.311 62.300 0.039 0.000 1.007 313 V CB -0.723 31.128 31.823 0.047 0.000 0.638 313 V HN 0.394 nan 8.190 nan 0.000 0.445 314 S N -0.072 115.656 115.700 0.046 0.000 2.400 314 S HA -0.298 4.172 4.470 -0.000 0.000 0.232 314 S C 1.824 176.462 174.600 0.063 0.000 1.025 314 S CA 2.021 60.260 58.200 0.065 0.000 0.993 314 S CB -0.592 62.648 63.200 0.067 0.000 0.808 314 S HN 0.647 nan 8.310 nan 0.000 0.478 315 D N 1.003 121.429 120.400 0.044 0.000 2.104 315 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 315 D C 1.896 178.209 176.300 0.022 0.000 0.994 315 D CA 1.557 55.580 54.000 0.037 0.000 0.830 315 D CB -0.445 40.372 40.800 0.028 0.000 0.959 315 D HN 0.352 nan 8.370 nan 0.000 0.452 316 V N 0.871 120.788 119.914 0.005 0.000 2.358 316 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 316 V C 2.632 178.680 176.094 -0.077 0.000 1.047 316 V CA 1.579 63.864 62.300 -0.026 0.000 1.035 316 V CB -0.980 30.831 31.823 -0.021 0.000 0.658 316 V HN 0.286 nan 8.190 nan 0.000 0.452 317 A N 0.799 123.576 122.820 -0.073 0.000 1.892 317 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 317 A C 2.078 179.512 177.584 -0.249 0.000 1.188 317 A CA 2.313 54.235 52.037 -0.191 0.000 0.631 317 A CB -0.683 18.312 19.000 -0.009 0.000 0.822 317 A HN 0.615 nan 8.150 nan 0.000 0.447 318 N N -0.000 118.736 118.700 0.061 0.000 2.354 318 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 318 N C 1.889 177.457 175.510 0.097 0.000 1.021 318 N CA 1.138 54.317 53.050 0.215 0.000 0.887 318 N CB -0.424 38.190 38.487 0.212 0.000 0.974 318 N HN 0.487 nan 8.380 nan 0.000 0.437 319 A N 1.067 123.895 122.820 0.013 0.000 1.917 319 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 319 A C 2.460 180.026 177.584 -0.030 0.000 1.182 319 A CA 1.491 53.527 52.037 -0.002 0.000 0.633 319 A CB -0.699 18.287 19.000 -0.023 0.000 0.819 319 A HN 0.112 nan 8.150 nan 0.000 0.448 320 V N -1.473 118.360 119.914 -0.135 0.000 2.379 320 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 320 V C 2.261 178.299 176.094 -0.094 0.000 1.044 320 V CA 1.710 63.893 62.300 -0.195 0.000 1.036 320 V CB -1.108 30.500 31.823 -0.359 0.000 0.664 320 V HN 0.495 nan 8.190 nan 0.000 0.453 321 F N 1.417 121.393 119.950 0.044 0.000 2.216 321 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 321 F C 2.162 178.064 175.800 0.169 0.000 1.085 321 F CA 1.360 59.417 58.000 0.095 0.000 1.326 321 F CB -1.310 37.736 39.000 0.076 0.000 1.027 321 F HN 0.264 nan 8.300 nan 0.000 0.497 322 N N -0.929 117.951 118.700 0.299 0.000 2.188 322 N HA 0.033 4.773 4.740 -0.000 0.000 0.184 322 N C 1.333 177.047 175.510 0.340 0.000 1.018 322 N CA 0.963 54.157 53.050 0.241 0.000 0.858 322 N CB -0.204 38.368 38.487 0.142 0.000 0.989 322 N HN 0.333 nan 8.380 nan 0.000 0.426 323 G N -0.225 108.748 108.800 0.287 0.000 2.157 323 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.114 323 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.114 323 G C -0.098 174.870 174.900 0.114 0.000 1.041 323 G CA -0.197 45.078 45.100 0.292 0.000 0.714 323 G HN 0.478 nan 8.290 nan 0.000 0.492 324 A N -0.210 122.639 122.820 0.050 0.000 2.448 324 A HA 0.555 4.875 4.320 -0.000 0.000 0.239 324 A C 1.126 178.699 177.584 -0.017 0.000 1.080 324 A CA 0.927 52.971 52.037 0.012 0.000 0.779 324 A CB 0.380 19.377 19.000 -0.006 0.000 1.026 324 A HN 0.222 nan 8.150 nan 0.000 0.499 325 D N -0.554 119.839 120.400 -0.011 0.000 2.338 325 D HA 0.084 4.724 4.640 -0.000 0.000 0.224 325 D C -0.094 176.197 176.300 -0.015 0.000 0.967 325 D CA 1.081 55.072 54.000 -0.014 0.000 0.896 325 D CB 0.281 41.083 40.800 0.002 0.000 1.028 325 D HN 0.501 nan 8.370 nan 0.000 0.493 326 C N 1.369 120.661 119.300 -0.013 0.000 2.507 326 C HA 0.539 4.999 4.460 -0.000 0.000 0.319 326 C C -0.029 174.950 174.990 -0.017 0.000 1.208 326 C CA -0.988 58.025 59.018 -0.007 0.000 1.619 326 C CB 1.618 29.364 27.740 0.009 0.000 2.230 326 C HN 0.083 nan 8.230 nan 0.000 0.492 327 V N 2.027 121.935 119.914 -0.011 0.000 2.459 327 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 327 V C -0.472 175.626 176.094 0.007 0.000 1.029 327 V CA -0.552 61.742 62.300 -0.010 0.000 0.874 327 V CB 1.493 33.306 31.823 -0.017 0.000 0.985 327 V HN 0.977 nan 8.190 nan 0.000 0.438 328 M N 5.833 125.436 119.600 0.006 0.000 2.253 328 M HA 0.647 5.127 4.480 -0.000 0.000 0.314 328 M C -1.943 174.374 176.300 0.028 0.000 1.019 328 M CA -0.661 54.654 55.300 0.026 0.000 0.932 328 M CB 1.868 34.482 32.600 0.024 0.000 1.606 328 M HN 0.753 nan 8.290 nan 0.000 0.430 329 L N 3.533 124.780 121.223 0.040 0.000 2.307 329 L HA 0.485 4.825 4.340 -0.000 0.000 0.282 329 L C 0.298 177.197 176.870 0.048 0.000 1.051 329 L CA -0.239 54.622 54.840 0.034 0.000 0.804 329 L CB 1.730 43.807 42.059 0.030 0.000 1.197 329 L HN 0.808 nan 8.230 nan 0.000 0.431 330 S N 1.116 116.840 115.700 0.039 0.000 3.976 330 S HA 0.240 4.710 4.470 -0.000 0.000 0.189 330 S C 1.700 176.320 174.600 0.032 0.000 0.917 330 S CA 0.210 58.442 58.200 0.052 0.000 1.552 330 S CB -0.322 62.913 63.200 0.058 0.000 0.676 330 S HN 0.907 nan 8.310 nan 0.000 0.738 331 G N 1.410 110.223 108.800 0.022 0.000 2.728 331 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.224 331 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.224 331 G C 1.054 175.924 174.900 -0.050 0.000 1.139 331 G CA 2.148 47.241 45.100 -0.012 0.000 0.761 331 G HN 0.593 nan 8.290 nan 0.000 0.621 332 E N -0.229 119.938 120.200 -0.055 0.000 2.086 332 E HA -0.168 4.182 4.350 -0.000 0.000 0.205 332 E C 2.907 179.484 176.600 -0.038 0.000 1.027 332 E CA 2.287 58.647 56.400 -0.068 0.000 0.830 332 E CB -0.651 29.026 29.700 -0.038 0.000 0.751 332 E HN 0.673 nan 8.360 nan 0.000 0.456 333 T N -2.526 112.026 114.554 -0.004 0.000 3.051 333 T HA 0.330 4.680 4.350 -0.000 0.000 0.255 333 T C 1.904 176.614 174.700 0.016 0.000 1.085 333 T CA 0.470 62.578 62.100 0.012 0.000 1.109 333 T CB 0.059 68.947 68.868 0.033 0.000 0.921 333 T HN 0.173 nan 8.240 nan 0.000 0.488 334 A N 3.363 126.195 122.820 0.020 0.000 1.840 334 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 334 A C 2.086 179.676 177.584 0.010 0.000 1.198 334 A CA 1.410 53.468 52.037 0.035 0.000 0.608 334 A CB -0.311 18.718 19.000 0.049 0.000 0.839 334 A HN 0.712 nan 8.150 nan 0.000 0.443 335 K N -0.916 119.472 120.400 -0.020 0.000 2.506 335 K HA 0.404 4.724 4.320 -0.000 0.000 0.204 335 K C 0.580 177.136 176.600 -0.073 0.000 1.045 335 K CA 0.230 56.497 56.287 -0.035 0.000 1.074 335 K CB 0.287 32.770 32.500 -0.028 0.000 0.842 335 K HN 0.293 nan 8.250 nan 0.000 0.514 336 G N 1.027 109.767 108.800 -0.100 0.000 2.537 336 G HA2 0.101 4.061 3.960 -0.000 0.000 0.273 336 G HA3 0.101 4.061 3.960 -0.000 0.000 0.273 336 G C -0.225 174.579 174.900 -0.160 0.000 1.189 336 G CA -0.702 44.299 45.100 -0.164 0.000 0.881 336 G HN 0.184 nan 8.290 nan 0.000 0.535 337 K N -0.906 119.353 120.400 -0.234 0.000 2.361 337 K HA 0.115 4.435 4.320 -0.000 0.000 0.196 337 K C -0.584 175.626 176.600 -0.651 0.000 1.039 337 K CA 0.421 56.459 56.287 -0.415 0.000 1.001 337 K CB 0.073 32.285 32.500 -0.479 0.000 0.795 337 K HN 0.485 nan 8.250 nan 0.000 0.495 338 Y N 0.035 120.293 120.300 -0.070 0.000 2.609 338 Y HA 0.231 4.781 4.550 -0.000 0.000 0.350 338 Y C -2.118 173.747 175.900 -0.058 0.000 1.050 338 Y CA -2.240 55.823 58.100 -0.061 0.000 1.290 338 Y CB 1.599 40.008 38.460 -0.086 0.000 1.094 338 Y HN 0.021 nan 8.280 nan 0.000 0.583 339 P HA -0.006 nan 4.420 nan 0.000 0.220 339 P C 0.774 178.110 177.300 0.060 0.000 1.154 339 P CA 1.135 64.259 63.100 0.039 0.000 0.830 339 P CB 0.821 32.530 31.700 0.015 0.000 0.803 340 N N 0.691 119.437 118.700 0.076 0.000 2.062 340 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 340 N C 1.693 177.266 175.510 0.105 0.000 1.042 340 N CA 1.347 54.446 53.050 0.082 0.000 0.845 340 N CB -0.774 37.762 38.487 0.082 0.000 1.024 340 N HN 0.145 nan 8.380 nan 0.000 0.424 341 E N 0.629 120.899 120.200 0.118 0.000 2.160 341 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 341 E C 1.958 178.612 176.600 0.089 0.000 0.991 341 E CA 0.293 56.770 56.400 0.128 0.000 0.810 341 E CB -0.428 29.262 29.700 -0.017 0.000 0.742 341 E HN 0.042 nan 8.360 nan 0.000 0.466 342 V N 0.112 120.046 119.914 0.034 0.000 2.287 342 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 342 V C 2.009 178.150 176.094 0.078 0.000 1.053 342 V CA 1.657 63.967 62.300 0.017 0.000 1.027 342 V CB -0.127 31.701 31.823 0.008 0.000 0.646 342 V HN 0.163 nan 8.190 nan 0.000 0.447 343 V N -0.428 119.535 119.914 0.082 0.000 2.270 343 V HA -0.313 3.807 4.120 -0.000 0.000 0.245 343 V C 2.403 178.558 176.094 0.101 0.000 1.043 343 V CA 2.362 64.709 62.300 0.078 0.000 1.014 343 V CB -0.959 30.901 31.823 0.063 0.000 0.645 343 V HN 0.584 nan 8.190 nan 0.000 0.447 344 Q N -0.905 118.973 119.800 0.130 0.000 2.062 344 Q HA -0.280 4.060 4.340 -0.000 0.000 0.209 344 Q C 2.258 178.332 176.000 0.123 0.000 0.996 344 Q CA 2.627 58.505 55.803 0.125 0.000 0.859 344 Q CB -0.411 28.426 28.738 0.166 0.000 0.920 344 Q HN 0.693 nan 8.270 nan 0.000 0.415 345 Y N -0.009 120.287 120.300 -0.007 0.000 2.181 345 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 345 Y C 2.321 178.210 175.900 -0.018 0.000 1.146 345 Y CA 1.374 59.465 58.100 -0.014 0.000 1.164 345 Y CB -0.402 38.046 38.460 -0.020 0.000 0.982 345 Y HN 0.187 nan 8.280 nan 0.000 0.515 346 M N -0.271 119.416 119.600 0.145 0.000 2.086 346 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 346 M C 2.386 178.699 176.300 0.021 0.000 1.067 346 M CA 2.063 57.401 55.300 0.064 0.000 1.116 346 M CB -0.249 32.379 32.600 0.047 0.000 1.348 346 M HN 0.216 nan 8.290 nan 0.000 0.407 347 A N 0.618 123.452 122.820 0.023 0.000 1.892 347 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 347 A C 2.223 179.787 177.584 -0.034 0.000 1.188 347 A CA 2.303 54.337 52.037 -0.005 0.000 0.631 347 A CB -0.992 18.012 19.000 0.007 0.000 0.822 347 A HN 0.654 nan 8.150 nan 0.000 0.447 348 R N -0.447 120.026 120.500 -0.045 0.000 2.083 348 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 348 R C 2.073 178.330 176.300 -0.071 0.000 1.137 348 R CA 1.810 57.864 56.100 -0.077 0.000 0.951 348 R CB -0.440 29.777 30.300 -0.138 0.000 0.851 348 R HN 0.616 nan 8.270 nan 0.000 0.434 349 I N 0.097 120.636 120.570 -0.052 0.000 2.127 349 I HA -0.412 3.758 4.170 -0.000 0.000 0.241 349 I C 2.513 178.567 176.117 -0.106 0.000 1.075 349 I CA 1.397 62.661 61.300 -0.060 0.000 1.334 349 I CB -0.467 37.514 38.000 -0.032 0.000 1.040 349 I HN 0.356 nan 8.210 nan 0.000 0.405 350 C N 0.429 119.666 119.300 -0.106 0.000 2.413 350 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 350 C C 2.760 177.652 174.990 -0.163 0.000 1.265 350 C CA 0.464 59.394 59.018 -0.147 0.000 1.752 350 C CB -1.064 26.608 27.740 -0.113 0.000 1.998 350 C HN 0.499 nan 8.230 nan 0.000 0.489 351 L N 0.885 122.032 121.223 -0.126 0.000 1.994 351 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 351 L C 2.764 179.563 176.870 -0.120 0.000 1.071 351 L CA 2.303 57.067 54.840 -0.127 0.000 0.745 351 L CB -0.633 41.375 42.059 -0.085 0.000 0.892 351 L HN 0.345 nan 8.230 nan 0.000 0.431 352 E N 0.186 120.328 120.200 -0.095 0.000 2.028 352 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 352 E C 2.007 178.558 176.600 -0.082 0.000 0.988 352 E CA 1.663 58.022 56.400 -0.068 0.000 0.799 352 E CB -0.227 29.443 29.700 -0.050 0.000 0.755 352 E HN 0.442 nan 8.360 nan 0.000 0.447 353 A N 0.778 123.498 122.820 -0.166 0.000 1.927 353 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 353 A C 2.296 179.696 177.584 -0.307 0.000 1.185 353 A CA 2.126 53.948 52.037 -0.358 0.000 0.639 353 A CB -0.846 17.817 19.000 -0.563 0.000 0.820 353 A HN 0.497 nan 8.150 nan 0.000 0.451 354 Q N 0.053 119.714 119.800 -0.230 0.000 2.049 354 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 354 Q C 1.822 177.788 176.000 -0.057 0.000 0.971 354 Q CA 1.714 57.412 55.803 -0.175 0.000 0.833 354 Q CB -0.195 28.394 28.738 -0.249 0.000 0.896 354 Q HN 0.730 nan 8.270 nan 0.000 0.434 355 S N -1.190 114.482 115.700 -0.048 0.000 2.954 355 S HA 0.256 4.726 4.470 -0.000 0.000 0.234 355 S C 0.696 175.354 174.600 0.096 0.000 0.978 355 S CA 0.319 58.528 58.200 0.015 0.000 1.045 355 S CB 0.528 63.725 63.200 -0.005 0.000 0.807 355 S HN 0.416 nan 8.310 nan 0.000 0.508 356 A N 0.510 123.430 122.820 0.165 0.000 2.150 356 A HA 0.396 4.716 4.320 -0.000 0.000 0.191 356 A C 0.576 178.392 177.584 0.386 0.000 1.591 356 A CA -0.342 51.850 52.037 0.258 0.000 1.142 356 A CB 0.056 19.199 19.000 0.238 0.000 1.326 356 A HN 0.559 nan 8.150 nan 0.000 0.470 357 L N 2.596 124.038 121.223 0.365 0.000 2.742 357 L HA 0.054 4.394 4.340 -0.000 0.000 0.275 357 L C -0.232 176.757 176.870 0.198 0.000 1.141 357 L CA 0.383 55.434 54.840 0.353 0.000 0.987 357 L CB -0.664 41.542 42.059 0.246 0.000 1.319 357 L HN 0.403 nan 8.230 nan 0.000 0.478 358 N N 4.606 123.375 118.700 0.115 0.000 2.394 358 N HA -0.115 4.625 4.740 -0.000 0.000 0.277 358 N C 0.990 176.558 175.510 0.096 0.000 1.346 358 N CA 0.309 53.248 53.050 -0.186 0.000 0.910 358 N CB 0.575 38.853 38.487 -0.347 0.000 1.201 358 N HN 0.557 nan 8.380 nan 0.000 0.488 359 E N 3.032 123.314 120.200 0.136 0.000 2.072 359 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 359 E C 1.098 177.929 176.600 0.385 0.000 0.985 359 E CA 1.050 57.596 56.400 0.242 0.000 0.801 359 E CB -0.348 29.513 29.700 0.267 0.000 0.750 359 E HN 0.805 nan 8.360 nan 0.000 0.452 360 Y N 1.491 121.944 120.300 0.256 0.000 2.145 360 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 360 Y C 2.375 178.340 175.900 0.109 0.000 1.145 360 Y CA 1.239 59.398 58.100 0.097 0.000 1.148 360 Y CB -0.173 38.308 38.460 0.036 0.000 0.981 360 Y HN -0.206 nan 8.280 nan 0.000 0.507 361 V N -0.027 120.099 119.914 0.353 0.000 2.287 361 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 361 V C 2.131 178.302 176.094 0.128 0.000 1.053 361 V CA 2.159 64.596 62.300 0.229 0.000 1.027 361 V CB -0.903 31.031 31.823 0.184 0.000 0.646 361 V HN 0.402 nan 8.190 nan 0.000 0.447 362 F N -0.502 119.479 119.950 0.051 0.000 2.043 362 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 362 F C 2.203 178.017 175.800 0.024 0.000 1.118 362 F CA 2.547 60.572 58.000 0.041 0.000 1.202 362 F CB -0.943 38.105 39.000 0.080 0.000 0.965 362 F HN 0.237 nan 8.300 nan 0.000 0.482 363 F N 1.079 121.071 119.950 0.071 0.000 2.065 363 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 363 F C 2.387 178.108 175.800 -0.132 0.000 1.112 363 F CA 2.156 60.125 58.000 -0.052 0.000 1.212 363 F CB -1.182 37.671 39.000 -0.246 0.000 0.975 363 F HN 0.010 nan 8.300 nan 0.000 0.476 364 N N -0.295 118.008 118.700 -0.662 0.000 2.106 364 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 364 N C 2.120 177.438 175.510 -0.319 0.000 1.029 364 N CA 1.500 54.163 53.050 -0.645 0.000 0.848 364 N CB -0.274 37.962 38.487 -0.418 0.000 1.007 364 N HN 0.316 nan 8.380 nan 0.000 0.423 365 S N 0.875 116.456 115.700 -0.197 0.000 2.380 365 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 365 S C 2.036 176.551 174.600 -0.142 0.000 1.043 365 S CA 0.913 59.019 58.200 -0.156 0.000 1.038 365 S CB -0.114 62.972 63.200 -0.189 0.000 0.872 365 S HN 0.290 nan 8.310 nan 0.000 0.456 366 I N 0.698 121.193 120.570 -0.125 0.000 2.333 366 I HA -0.117 4.053 4.170 -0.000 0.000 0.246 366 I C 2.528 178.623 176.117 -0.037 0.000 1.106 366 I CA 0.974 62.213 61.300 -0.102 0.000 1.411 366 I CB -0.227 37.689 38.000 -0.141 0.000 1.082 366 I HN 0.203 nan 8.210 nan 0.000 0.420 367 K N 1.500 121.893 120.400 -0.011 0.000 2.032 367 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 367 K C 1.669 178.251 176.600 -0.031 0.000 1.048 367 K CA 1.406 57.719 56.287 0.044 0.000 0.927 367 K CB -0.000 32.399 32.500 -0.169 0.000 0.712 367 K HN 0.205 nan 8.250 nan 0.000 0.441 368 K N 0.603 120.948 120.400 -0.092 0.000 2.616 368 K HA -0.064 4.256 4.320 -0.000 0.000 0.192 368 K C 1.314 177.887 176.600 -0.045 0.000 1.031 368 K CA 0.457 56.699 56.287 -0.074 0.000 1.004 368 K CB 0.123 32.571 32.500 -0.088 0.000 0.810 368 K HN 0.245 nan 8.250 nan 0.000 0.497 369 L N 0.147 121.354 121.223 -0.028 0.000 2.920 369 L HA 0.059 4.399 4.340 -0.000 0.000 0.257 369 L C 0.042 176.926 176.870 0.022 0.000 1.150 369 L CA -0.106 54.726 54.840 -0.013 0.000 0.959 369 L CB 0.652 42.691 42.059 -0.033 0.000 1.321 369 L HN 0.012 nan 8.230 nan 0.000 0.555 370 Q N 0.425 120.252 119.800 0.046 0.000 2.304 370 Q HA 0.097 4.437 4.340 -0.000 0.000 0.260 370 Q C -0.398 175.651 176.000 0.081 0.000 0.965 370 Q CA -0.028 55.827 55.803 0.086 0.000 0.898 370 Q CB 0.845 29.661 28.738 0.130 0.000 1.196 370 Q HN 0.140 nan 8.270 nan 0.000 0.402 371 H N 1.512 120.592 119.070 0.017 0.000 2.913 371 H HA 0.176 4.732 4.556 -0.000 0.000 0.365 371 H C -0.681 174.653 175.328 0.011 0.000 1.155 371 H CA 0.604 56.657 56.048 0.009 0.000 1.417 371 H CB 0.423 30.189 29.762 0.008 0.000 1.386 371 H HN 0.529 nan 8.280 nan 0.000 0.614 372 I N 5.235 125.440 120.570 -0.608 0.000 2.533 372 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 372 I C -2.009 173.898 176.117 -0.350 0.000 1.056 372 I CA -2.013 59.096 61.300 -0.318 0.000 1.057 372 I CB 2.080 39.961 38.000 -0.198 0.000 1.240 372 I HN 0.653 nan 8.210 nan 0.000 0.423 373 P HA 0.242 nan 4.420 nan 0.000 0.275 373 P C -0.953 176.383 177.300 0.060 0.000 1.228 373 P CA -0.440 62.654 63.100 -0.010 0.000 0.786 373 P CB 0.829 32.536 31.700 0.013 0.000 0.927 374 M N 0.413 120.038 119.600 0.042 0.000 2.471 374 M HA 0.450 4.930 4.480 -0.000 0.000 0.309 374 M C 0.079 176.406 176.300 0.046 0.000 1.186 374 M CA -0.642 54.698 55.300 0.068 0.000 1.008 374 M CB 1.301 33.941 32.600 0.066 0.000 1.551 374 M HN 0.332 nan 8.290 nan 0.000 0.477 375 S N 1.216 116.944 115.700 0.048 0.000 2.584 375 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 375 S C 1.147 175.755 174.600 0.013 0.000 1.346 375 S CA -0.233 57.985 58.200 0.029 0.000 1.018 375 S CB 0.732 63.949 63.200 0.029 0.000 0.899 375 S HN 0.870 nan 8.310 nan 0.000 0.542 376 A N 1.867 124.687 122.820 0.001 0.000 1.883 376 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 376 A C 1.964 179.534 177.584 -0.024 0.000 1.186 376 A CA 1.849 53.877 52.037 -0.015 0.000 0.624 376 A CB -1.274 17.714 19.000 -0.020 0.000 0.822 376 A HN 1.012 nan 8.150 nan 0.000 0.444 377 D N -0.124 120.264 120.400 -0.021 0.000 2.144 377 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 377 D C 1.648 177.944 176.300 -0.008 0.000 0.984 377 D CA 1.638 55.621 54.000 -0.027 0.000 0.834 377 D CB -0.694 40.093 40.800 -0.021 0.000 0.955 377 D HN 0.565 nan 8.370 nan 0.000 0.465 378 E N 1.003 121.215 120.200 0.019 0.000 2.051 378 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 378 E C 2.122 178.700 176.600 -0.037 0.000 0.991 378 E CA 1.717 58.147 56.400 0.050 0.000 0.799 378 E CB -0.412 29.341 29.700 0.089 0.000 0.748 378 E HN 0.305 nan 8.360 nan 0.000 0.449 379 A N 0.125 122.921 122.820 -0.040 0.000 1.855 379 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 379 A C 2.521 180.050 177.584 -0.092 0.000 1.191 379 A CA 1.477 53.472 52.037 -0.069 0.000 0.613 379 A CB -0.954 18.022 19.000 -0.040 0.000 0.829 379 A HN 0.225 nan 8.150 nan 0.000 0.442 380 V N -0.770 119.102 119.914 -0.071 0.000 2.453 380 V HA -0.337 3.783 4.120 -0.000 0.000 0.252 380 V C 2.595 178.634 176.094 -0.092 0.000 1.068 380 V CA 2.168 64.424 62.300 -0.073 0.000 1.070 380 V CB -0.763 31.019 31.823 -0.069 0.000 0.664 380 V HN 0.750 nan 8.190 nan 0.000 0.461 381 C N -0.209 119.027 119.300 -0.108 0.000 2.518 381 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 381 C C 3.176 178.006 174.990 -0.268 0.000 1.279 381 C CA 1.092 60.036 59.018 -0.123 0.000 1.703 381 C CB -0.951 26.772 27.740 -0.028 0.000 2.072 381 C HN 0.754 nan 8.230 nan 0.000 0.487 382 S N 1.127 116.508 115.700 -0.532 0.000 2.383 382 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 382 S C 1.718 176.195 174.600 -0.205 0.000 1.030 382 S CA 2.007 59.791 58.200 -0.695 0.000 1.002 382 S CB -0.671 62.022 63.200 -0.845 0.000 0.829 382 S HN 0.577 nan 8.310 nan 0.000 0.467 383 S N 2.432 118.046 115.700 -0.145 0.000 2.356 383 S HA 0.086 4.556 4.470 -0.000 0.000 0.223 383 S C 2.422 176.978 174.600 -0.073 0.000 1.032 383 S CA 0.996 59.159 58.200 -0.062 0.000 1.005 383 S CB -0.958 62.209 63.200 -0.056 0.000 0.867 383 S HN 0.787 nan 8.310 nan 0.000 0.449 384 A N 1.333 124.093 122.820 -0.101 0.000 1.892 384 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 384 A C 2.354 179.862 177.584 -0.126 0.000 1.188 384 A CA 1.982 53.962 52.037 -0.096 0.000 0.631 384 A CB -1.129 17.821 19.000 -0.084 0.000 0.822 384 A HN 0.352 nan 8.150 nan 0.000 0.447 385 V N 0.711 120.508 119.914 -0.195 0.000 2.295 385 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 385 V C 2.396 178.324 176.094 -0.276 0.000 1.049 385 V CA 2.217 64.323 62.300 -0.324 0.000 1.024 385 V CB -1.141 30.337 31.823 -0.573 0.000 0.648 385 V HN 0.777 nan 8.190 nan 0.000 0.447 386 N N 0.124 118.723 118.700 -0.169 0.000 2.061 386 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 386 N C 1.961 177.531 175.510 0.100 0.000 1.030 386 N CA 1.799 54.928 53.050 0.132 0.000 0.856 386 N CB -0.036 38.582 38.487 0.219 0.000 1.023 386 N HN 0.484 nan 8.380 nan 0.000 0.424 387 S N 0.215 115.919 115.700 0.007 0.000 2.374 387 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 387 S C 2.125 176.700 174.600 -0.041 0.000 1.037 387 S CA 1.192 59.375 58.200 -0.027 0.000 1.024 387 S CB -0.457 62.702 63.200 -0.068 0.000 0.861 387 S HN 0.201 nan 8.310 nan 0.000 0.456 388 V N 0.552 120.421 119.914 -0.076 0.000 2.255 388 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 388 V C 1.999 178.018 176.094 -0.125 0.000 1.051 388 V CA 1.850 64.063 62.300 -0.145 0.000 1.018 388 V CB -0.900 30.762 31.823 -0.268 0.000 0.641 388 V HN 0.463 nan 8.190 nan 0.000 0.445 389 Y N 0.562 120.846 120.300 -0.027 0.000 2.145 389 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 389 Y C 2.612 178.563 175.900 0.084 0.000 1.145 389 Y CA 1.828 59.973 58.100 0.076 0.000 1.148 389 Y CB -0.380 38.193 38.460 0.189 0.000 0.981 389 Y HN 0.302 nan 8.280 nan 0.000 0.507 390 E N -0.877 119.455 120.200 0.219 0.000 2.209 390 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 390 E C 1.570 178.207 176.600 0.062 0.000 0.993 390 E CA 1.704 58.181 56.400 0.128 0.000 0.819 390 E CB -0.188 29.562 29.700 0.083 0.000 0.745 390 E HN 0.541 nan 8.360 nan 0.000 0.477 391 T N -2.682 111.884 114.554 0.020 0.000 3.044 391 T HA 0.207 4.557 4.350 -0.000 0.000 0.260 391 T C 0.509 175.260 174.700 0.084 0.000 1.019 391 T CA -0.441 61.653 62.100 -0.010 0.000 0.921 391 T CB 0.244 68.996 68.868 -0.194 0.000 1.053 391 T HN -0.044 nan 8.240 nan 0.000 0.533 392 K N 1.188 121.622 120.400 0.055 0.000 3.012 392 K HA -0.158 4.162 4.320 -0.000 0.000 0.259 392 K C 0.373 177.001 176.600 0.046 0.000 0.989 392 K CA 0.230 56.542 56.287 0.042 0.000 0.728 392 K CB -1.891 30.649 32.500 0.066 0.000 1.260 392 K HN 0.760 nan 8.250 nan 0.000 0.480 393 A N 1.091 123.921 122.820 0.016 0.000 2.498 393 A HA 0.057 4.377 4.320 -0.000 0.000 0.239 393 A C 1.001 178.563 177.584 -0.036 0.000 1.068 393 A CA 0.233 52.292 52.037 0.037 0.000 0.766 393 A CB 0.311 19.299 19.000 -0.019 0.000 1.003 393 A HN 0.301 nan 8.150 nan 0.000 0.497 394 K N 0.466 120.860 120.400 -0.009 0.000 2.373 394 K HA 0.446 4.766 4.320 -0.000 0.000 0.202 394 K C -0.056 176.491 176.600 -0.087 0.000 1.025 394 K CA 0.865 57.122 56.287 -0.050 0.000 1.115 394 K CB 0.359 32.854 32.500 -0.008 0.000 0.858 394 K HN 0.886 nan 8.250 nan 0.000 0.525 395 A N 0.864 123.634 122.820 -0.084 0.000 2.581 395 A HA 0.550 4.870 4.320 -0.000 0.000 0.294 395 A C -1.537 176.003 177.584 -0.072 0.000 1.035 395 A CA -0.760 51.215 52.037 -0.103 0.000 0.684 395 A CB 1.004 20.005 19.000 0.001 0.000 1.282 395 A HN 0.071 nan 8.150 nan 0.000 0.417 396 M N 1.413 120.961 119.600 -0.087 0.000 2.456 396 M HA 0.549 5.029 4.480 -0.000 0.000 0.324 396 M C -1.165 175.123 176.300 -0.020 0.000 1.124 396 M CA -0.869 54.397 55.300 -0.058 0.000 0.959 396 M CB 2.076 34.627 32.600 -0.082 0.000 1.692 396 M HN 0.455 nan 8.290 nan 0.000 0.444 397 V N 3.802 123.711 119.914 -0.008 0.000 2.378 397 V HA 0.442 4.562 4.120 -0.000 0.000 0.288 397 V C -0.575 175.517 176.094 -0.003 0.000 1.016 397 V CA -0.674 61.627 62.300 0.002 0.000 0.840 397 V CB 1.887 33.716 31.823 0.010 0.000 0.994 397 V HN 0.598 nan 8.190 nan 0.000 0.431 398 V N 6.502 126.414 119.914 -0.003 0.000 2.417 398 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 398 V C -0.127 175.971 176.094 0.007 0.000 1.024 398 V CA -0.588 61.718 62.300 0.009 0.000 0.861 398 V CB 1.862 33.692 31.823 0.012 0.000 0.985 398 V HN 0.614 nan 8.190 nan 0.000 0.436 399 L N 4.193 125.433 121.223 0.028 0.000 2.259 399 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 399 L C 0.187 177.100 176.870 0.071 0.000 1.051 399 L CA 0.279 55.124 54.840 0.008 0.000 0.824 399 L CB 1.141 43.174 42.059 -0.044 0.000 1.206 399 L HN 0.670 nan 8.230 nan 0.000 0.429 400 S N 2.322 118.047 115.700 0.042 0.000 2.538 400 S HA 0.400 4.870 4.470 -0.000 0.000 0.288 400 S C 0.289 174.919 174.600 0.051 0.000 1.108 400 S CA -0.630 57.608 58.200 0.064 0.000 0.971 400 S CB 1.901 65.132 63.200 0.053 0.000 1.041 400 S HN 0.707 nan 8.310 nan 0.000 0.483 401 N N 1.018 119.755 118.700 0.062 0.000 2.319 401 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 401 N C 1.558 177.101 175.510 0.056 0.000 1.042 401 N CA 1.319 54.402 53.050 0.056 0.000 0.879 401 N CB -0.022 38.500 38.487 0.058 0.000 1.052 401 N HN 0.771 nan 8.380 nan 0.000 0.446 402 T N -2.311 112.274 114.554 0.052 0.000 2.995 402 T HA 0.178 4.528 4.350 -0.000 0.000 0.269 402 T C 1.527 176.252 174.700 0.041 0.000 1.091 402 T CA 1.106 63.232 62.100 0.044 0.000 1.128 402 T CB 0.192 69.083 68.868 0.038 0.000 0.891 402 T HN 0.427 nan 8.240 nan 0.000 0.492 403 G N 1.549 110.376 108.800 0.044 0.000 2.259 403 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 403 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 403 G C 0.936 175.860 174.900 0.040 0.000 1.001 403 G CA 0.669 45.793 45.100 0.041 0.000 0.627 403 G HN 0.625 nan 8.290 nan 0.000 0.501 404 R N 1.635 122.158 120.500 0.039 0.000 2.134 404 R HA -0.118 4.222 4.340 -0.000 0.000 0.248 404 R C 2.540 178.865 176.300 0.042 0.000 1.143 404 R CA 3.226 59.349 56.100 0.039 0.000 0.957 404 R CB -0.750 29.571 30.300 0.035 0.000 0.867 404 R HN 0.443 nan 8.270 nan 0.000 0.441 405 S N -0.171 115.554 115.700 0.041 0.000 2.406 405 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 405 S C 1.943 176.569 174.600 0.043 0.000 1.020 405 S CA 0.807 59.029 58.200 0.037 0.000 0.965 405 S CB -0.194 63.025 63.200 0.032 0.000 0.798 405 S HN 0.588 nan 8.310 nan 0.000 0.488 406 A N 1.892 124.736 122.820 0.041 0.000 1.873 406 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 406 A C 2.109 179.720 177.584 0.046 0.000 1.186 406 A CA 1.488 53.548 52.037 0.038 0.000 0.616 406 A CB -0.496 18.523 19.000 0.031 0.000 0.823 406 A HN 0.363 nan 8.150 nan 0.000 0.442 407 R N -1.136 119.392 120.500 0.047 0.000 2.081 407 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 407 R C 1.993 178.331 176.300 0.063 0.000 1.131 407 R CA 1.350 57.479 56.100 0.048 0.000 0.960 407 R CB -0.436 29.889 30.300 0.042 0.000 0.856 407 R HN 0.442 nan 8.270 nan 0.000 0.436 408 L N -0.076 121.195 121.223 0.080 0.000 1.994 408 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 408 L C 2.016 179.008 176.870 0.203 0.000 1.071 408 L CA 1.643 56.563 54.840 0.133 0.000 0.745 408 L CB -0.617 41.517 42.059 0.124 0.000 0.892 408 L HN 0.017 nan 8.230 nan 0.000 0.431 409 V N 0.029 120.028 119.914 0.141 0.000 2.255 409 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 409 V C 2.804 178.982 176.094 0.140 0.000 1.051 409 V CA 1.668 64.052 62.300 0.140 0.000 1.018 409 V CB -1.577 30.278 31.823 0.054 0.000 0.641 409 V HN 0.590 nan 8.190 nan 0.000 0.445 410 A N 0.403 123.274 122.820 0.086 0.000 1.958 410 A HA -0.358 3.962 4.320 -0.000 0.000 0.221 410 A C 2.331 179.955 177.584 0.066 0.000 1.178 410 A CA 2.578 54.653 52.037 0.064 0.000 0.642 410 A CB -0.665 18.363 19.000 0.045 0.000 0.816 410 A HN 0.651 nan 8.150 nan 0.000 0.453 411 K N -1.833 118.601 120.400 0.057 0.000 2.280 411 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 411 K C 0.915 177.420 176.600 -0.157 0.000 1.047 411 K CA 1.526 57.777 56.287 -0.059 0.000 0.942 411 K CB -0.291 32.130 32.500 -0.132 0.000 0.739 411 K HN 0.559 nan 8.250 nan 0.000 0.457 412 Y N 1.173 121.547 120.300 0.124 0.000 2.468 412 Y HA 0.260 4.810 4.550 0.000 0.000 0.268 412 Y C -0.276 175.715 175.900 0.151 0.000 1.177 412 Y CA -0.356 57.866 58.100 0.203 0.000 1.265 412 Y CB 0.409 38.976 38.460 0.177 0.000 1.103 412 Y HN -0.060 nan 8.280 nan 0.000 0.522 413 R N 0.273 120.885 120.500 0.187 0.000 3.022 413 R HA -0.163 4.177 4.340 -0.000 0.000 0.248 413 R C -2.925 173.479 176.300 0.173 0.000 0.874 413 R CA 0.183 56.370 56.100 0.145 0.000 0.626 413 R CB -1.744 28.654 30.300 0.163 0.000 1.255 413 R HN 0.273 nan 8.270 nan 0.000 0.496 414 P HA 0.004 nan 4.420 nan 0.000 0.272 414 P C 0.021 177.271 177.300 -0.084 0.000 1.240 414 P CA -0.236 62.821 63.100 -0.073 0.000 0.791 414 P CB 0.405 31.993 31.700 -0.187 0.000 0.978 415 N N -0.371 118.146 118.700 -0.305 0.000 2.466 415 N HA 0.147 4.887 4.740 -0.000 0.000 0.251 415 N C -0.145 175.271 175.510 -0.157 0.000 1.164 415 N CA -0.506 52.474 53.050 -0.118 0.000 0.888 415 N CB -1.187 37.227 38.487 -0.120 0.000 1.177 415 N HN 0.444 nan 8.380 nan 0.000 0.498 416 C N -3.884 115.249 119.300 -0.279 0.000 3.291 416 C HA 0.760 5.220 4.460 -0.000 0.000 0.316 416 C C -2.966 171.509 174.990 -0.858 0.000 1.391 416 C CA -2.190 56.498 59.018 -0.550 0.000 1.394 416 C CB 1.522 29.038 27.740 -0.373 0.000 1.744 416 C HN 0.061 nan 8.230 nan 0.000 0.461 417 P HA 0.437 nan 4.420 nan 0.000 0.271 417 P C -0.878 176.183 177.300 -0.398 0.000 1.218 417 P CA 0.118 62.626 63.100 -0.987 0.000 0.780 417 P CB 0.285 31.208 31.700 -1.295 0.000 0.901 418 I N 1.732 122.192 120.570 -0.185 0.000 2.339 418 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 418 I C -0.373 175.739 176.117 -0.008 0.000 0.994 418 I CA -0.910 60.347 61.300 -0.072 0.000 1.191 418 I CB 1.484 39.464 38.000 -0.033 0.000 1.343 418 I HN -0.059 nan 8.210 nan 0.000 0.458 419 V N 6.081 126.003 119.914 0.015 0.000 2.311 419 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 419 V C -0.008 176.068 176.094 -0.031 0.000 1.022 419 V CA -0.531 61.779 62.300 0.017 0.000 0.830 419 V CB 1.334 33.225 31.823 0.113 0.000 1.012 419 V HN 0.895 nan 8.190 nan 0.000 0.452 420 C N 6.633 125.899 119.300 -0.057 0.000 2.365 420 C HA 0.807 5.267 4.460 -0.000 0.000 0.351 420 C C -0.041 174.910 174.990 -0.065 0.000 1.240 420 C CA -0.153 58.840 59.018 -0.042 0.000 2.062 420 C CB 0.736 28.467 27.740 -0.015 0.000 2.387 420 C HN 0.680 nan 8.230 nan 0.000 0.537 421 V N 6.246 126.130 119.914 -0.049 0.000 2.407 421 V HA 0.549 4.669 4.120 -0.000 0.000 0.291 421 V C 0.099 176.173 176.094 -0.034 0.000 1.018 421 V CA -0.077 62.189 62.300 -0.057 0.000 0.842 421 V CB 1.693 33.455 31.823 -0.101 0.000 0.996 421 V HN 1.042 nan 8.190 nan 0.000 0.426 422 T N 1.244 115.806 114.554 0.014 0.000 2.893 422 T HA 0.340 4.690 4.350 -0.000 0.000 0.291 422 T C 0.993 175.712 174.700 0.031 0.000 1.028 422 T CA -0.015 62.113 62.100 0.046 0.000 0.995 422 T CB 1.829 70.764 68.868 0.111 0.000 1.051 422 T HN 0.774 nan 8.240 nan 0.000 0.470 423 T N -0.774 113.799 114.554 0.032 0.000 3.081 423 T HA 0.138 4.488 4.350 -0.000 0.000 0.255 423 T C 0.613 175.427 174.700 0.191 0.000 1.113 423 T CA -0.005 62.101 62.100 0.010 0.000 1.082 423 T CB 0.005 68.894 68.868 0.035 0.000 0.939 423 T HN 0.401 nan 8.240 nan 0.000 0.506 424 R N 0.710 121.338 120.500 0.214 0.000 2.265 424 R HA 0.443 4.783 4.340 -0.000 0.000 0.319 424 R C 0.388 176.849 176.300 0.268 0.000 1.006 424 R CA -0.810 55.422 56.100 0.221 0.000 0.880 424 R CB 1.314 31.684 30.300 0.116 0.000 1.077 424 R HN 0.006 nan 8.270 nan 0.000 0.454 425 L N 2.467 123.798 121.223 0.181 0.000 2.095 425 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 425 L C 1.976 178.829 176.870 -0.029 0.000 1.080 425 L CA 1.803 56.614 54.840 -0.048 0.000 0.759 425 L CB -0.687 41.189 42.059 -0.305 0.000 0.914 425 L HN 0.675 nan 8.230 nan 0.000 0.439 426 Q N -1.315 118.479 119.800 -0.010 0.000 2.561 426 Q HA -0.140 4.200 4.340 -0.000 0.000 0.217 426 Q C 1.418 177.423 176.000 0.008 0.000 0.980 426 Q CA 1.229 57.024 55.803 -0.014 0.000 0.927 426 Q CB 0.222 28.952 28.738 -0.014 0.000 0.980 426 Q HN 0.482 nan 8.270 nan 0.000 0.525 427 T N -1.172 113.403 114.554 0.036 0.000 2.939 427 T HA -0.074 4.276 4.350 -0.000 0.000 0.254 427 T C 1.798 176.521 174.700 0.038 0.000 1.041 427 T CA 0.607 62.732 62.100 0.043 0.000 1.142 427 T CB -0.132 68.773 68.868 0.063 0.000 0.874 427 T HN 0.403 nan 8.240 nan 0.000 0.452 428 C N 1.679 121.007 119.300 0.046 0.000 2.403 428 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 428 C C 2.841 177.837 174.990 0.010 0.000 1.248 428 C CA 0.674 59.710 59.018 0.031 0.000 1.762 428 C CB -0.994 26.765 27.740 0.032 0.000 2.014 428 C HN 0.525 nan 8.230 nan 0.000 0.486 429 R N 0.300 120.797 120.500 -0.006 0.000 2.061 429 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 429 R C 2.328 178.631 176.300 0.005 0.000 1.140 429 R CA 1.397 57.491 56.100 -0.009 0.000 0.940 429 R CB -0.429 29.853 30.300 -0.029 0.000 0.839 429 R HN 0.637 nan 8.270 nan 0.000 0.429 430 Q N 0.402 120.206 119.800 0.008 0.000 2.364 430 Q HA -0.070 4.270 4.340 -0.000 0.000 0.209 430 Q C 1.860 177.878 176.000 0.030 0.000 0.977 430 Q CA 0.782 56.595 55.803 0.017 0.000 0.885 430 Q CB 0.092 28.839 28.738 0.016 0.000 0.941 430 Q HN 0.381 nan 8.270 nan 0.000 0.464 431 L N 0.268 121.509 121.223 0.030 0.000 2.492 431 L HA -0.030 4.310 4.340 -0.000 0.000 0.223 431 L C 1.239 178.131 176.870 0.038 0.000 1.132 431 L CA -0.038 54.823 54.840 0.034 0.000 0.850 431 L CB -0.096 41.981 42.059 0.030 0.000 0.966 431 L HN 0.179 nan 8.230 nan 0.000 0.454 432 N N 0.909 119.632 118.700 0.038 0.000 2.520 432 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 432 N C 1.534 177.075 175.510 0.052 0.000 1.068 432 N CA 0.938 54.014 53.050 0.044 0.000 0.911 432 N CB 0.023 38.533 38.487 0.039 0.000 0.961 432 N HN 0.543 nan 8.380 nan 0.000 0.446 433 I N -2.850 117.754 120.570 0.057 0.000 3.928 433 I HA 0.230 4.400 4.170 -0.000 0.000 0.335 433 I C -0.676 175.469 176.117 0.047 0.000 1.325 433 I CA -0.116 61.223 61.300 0.065 0.000 1.107 433 I CB 0.141 38.203 38.000 0.103 0.000 1.014 433 I HN -0.259 nan 8.210 nan 0.000 0.400 434 T N 1.926 116.504 114.554 0.040 0.000 2.779 434 T HA 0.259 4.609 4.350 -0.000 0.000 0.280 434 T C -0.169 174.548 174.700 0.029 0.000 0.987 434 T CA -0.500 61.619 62.100 0.032 0.000 0.966 434 T CB 1.608 70.496 68.868 0.034 0.000 0.933 434 T HN 0.304 nan 8.240 nan 0.000 0.442 435 Q N 1.929 121.738 119.800 0.016 0.000 2.386 435 Q HA 0.177 4.517 4.340 -0.000 0.000 0.282 435 Q C 1.196 177.216 176.000 0.034 0.000 1.050 435 Q CA 1.442 57.248 55.803 0.006 0.000 0.918 435 Q CB 0.011 28.730 28.738 -0.033 0.000 1.266 435 Q HN 1.201 nan 8.270 nan 0.000 0.423 436 G N 2.012 110.852 108.800 0.066 0.000 2.189 436 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.267 436 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.267 436 G C -0.168 174.796 174.900 0.105 0.000 0.975 436 G CA 0.293 45.485 45.100 0.153 0.000 0.644 436 G HN 0.634 nan 8.290 nan 0.000 0.537 437 V N 0.560 120.519 119.914 0.075 0.000 2.417 437 V HA 0.575 4.695 4.120 -0.000 0.000 0.291 437 V C 0.089 176.225 176.094 0.069 0.000 1.024 437 V CA -0.694 61.638 62.300 0.053 0.000 0.861 437 V CB 1.777 33.621 31.823 0.036 0.000 0.985 437 V HN 0.350 nan 8.190 nan 0.000 0.436 438 E N 2.250 122.493 120.200 0.072 0.000 2.166 438 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 438 E C -0.828 175.728 176.600 -0.073 0.000 0.941 438 E CA -0.397 56.041 56.400 0.063 0.000 0.784 438 E CB 1.736 31.569 29.700 0.221 0.000 1.115 438 E HN 0.730 nan 8.360 nan 0.000 0.399 439 S N 1.706 117.356 115.700 -0.083 0.000 2.462 439 S HA 0.425 4.895 4.470 -0.000 0.000 0.294 439 S C -0.356 174.142 174.600 -0.170 0.000 1.144 439 S CA -0.851 57.293 58.200 -0.092 0.000 1.088 439 S CB 1.447 64.641 63.200 -0.011 0.000 1.009 439 S HN 0.207 nan 8.310 nan 0.000 0.484 440 V N 4.022 123.825 119.914 -0.186 0.000 2.417 440 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 440 V C -0.613 175.516 176.094 0.058 0.000 1.024 440 V CA -0.766 61.437 62.300 -0.162 0.000 0.861 440 V CB 1.152 32.779 31.823 -0.325 0.000 0.985 440 V HN 0.861 nan 8.190 nan 0.000 0.436 441 F N 5.958 125.894 119.950 -0.023 0.000 2.412 441 F HA 0.527 5.054 4.527 0.000 0.000 0.348 441 F C -0.597 175.263 175.800 0.099 0.000 1.102 441 F CA -0.961 57.057 58.000 0.029 0.000 1.196 441 F CB 0.825 39.827 39.000 0.004 0.000 1.144 441 F HN 0.428 nan 8.300 nan 0.000 0.541 442 F N 6.363 125.803 119.950 -0.850 0.000 2.513 442 F HA 0.255 4.782 4.527 -0.000 0.000 0.358 442 F C -0.592 174.599 175.800 -1.016 0.000 1.118 442 F CA -0.957 56.633 58.000 -0.684 0.000 1.037 442 F CB 0.246 39.033 39.000 -0.355 0.000 1.276 442 F HN 0.371 nan 8.300 nan 0.000 0.446 443 D N 4.759 124.435 120.400 -1.207 0.000 2.342 443 D HA 0.220 4.860 4.640 -0.000 0.000 0.260 443 D C 0.906 176.867 176.300 -0.564 0.000 1.278 443 D CA 0.394 53.948 54.000 -0.743 0.000 0.910 443 D CB 1.512 42.166 40.800 -0.243 0.000 1.079 443 D HN 0.647 nan 8.370 nan 0.000 0.496 444 A N 3.623 126.269 122.820 -0.290 0.000 2.206 444 A HA -0.062 4.258 4.320 -0.000 0.000 0.211 444 A C 1.592 179.107 177.584 -0.115 0.000 1.158 444 A CA 0.573 52.522 52.037 -0.146 0.000 0.761 444 A CB 0.084 19.084 19.000 0.000 0.000 0.801 444 A HN 0.473 nan 8.150 nan 0.000 0.473 445 D N -0.444 119.898 120.400 -0.096 0.000 2.183 445 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 445 D C 1.835 178.073 176.300 -0.104 0.000 0.962 445 D CA 1.011 54.978 54.000 -0.054 0.000 0.849 445 D CB 0.100 40.900 40.800 -0.001 0.000 0.978 445 D HN 0.313 nan 8.370 nan 0.000 0.488 446 K N -0.349 119.961 120.400 -0.150 0.000 2.353 446 K HA 0.268 4.588 4.320 -0.000 0.000 0.195 446 K C 0.733 177.212 176.600 -0.202 0.000 1.031 446 K CA 0.173 56.372 56.287 -0.147 0.000 1.079 446 K CB 1.164 33.600 32.500 -0.106 0.000 0.857 446 K HN 0.150 nan 8.250 nan 0.000 0.535 447 L N -0.058 120.985 121.223 -0.300 0.000 3.135 447 L HA 0.263 4.603 4.340 -0.000 0.000 0.279 447 L C 0.373 177.085 176.870 -0.264 0.000 1.200 447 L CA -0.394 54.260 54.840 -0.311 0.000 1.016 447 L CB 1.055 42.785 42.059 -0.548 0.000 1.391 447 L HN 0.141 nan 8.230 nan 0.000 0.588 448 G N 0.133 108.739 108.800 -0.323 0.000 2.755 448 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 448 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 448 G C 0.269 174.875 174.900 -0.490 0.000 1.427 448 G CA -0.211 44.591 45.100 -0.498 0.000 0.873 448 G HN 0.310 nan 8.290 nan 0.000 0.580 449 H N 0.710 119.474 119.070 -0.510 0.000 2.491 449 H HA 0.030 4.586 4.556 -0.000 0.000 0.290 449 H C 1.416 176.364 175.328 -0.633 0.000 1.050 449 H CA 1.292 56.915 56.048 -0.709 0.000 1.309 449 H CB -0.114 28.788 29.762 -1.434 0.000 1.392 449 H HN 0.977 nan 8.280 nan 0.000 0.554 450 D N -0.620 119.438 120.400 -0.570 0.000 3.278 450 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 450 D C 0.289 176.402 176.300 -0.312 0.000 1.149 450 D CA 0.403 54.119 54.000 -0.474 0.000 0.957 450 D CB -1.214 39.386 40.800 -0.334 0.000 0.913 450 D HN 0.414 nan 8.370 nan 0.000 0.409 451 W N 1.879 123.127 121.300 -0.087 0.000 2.353 451 W HA 0.036 4.696 4.660 -0.000 0.000 0.319 451 W C 2.713 179.185 176.519 -0.077 0.000 1.207 451 W CA 0.244 57.556 57.345 -0.054 0.000 1.291 451 W CB -0.490 28.957 29.460 -0.022 0.000 1.159 451 W HN 0.527 nan 8.180 nan 0.000 0.478 452 G N 0.043 108.940 108.800 0.162 0.000 2.708 452 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.210 452 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.210 452 G C 0.809 175.722 174.900 0.023 0.000 1.141 452 G CA 0.770 45.920 45.100 0.083 0.000 0.788 452 G HN 0.320 nan 8.290 nan 0.000 0.531 453 K N -0.735 119.643 120.400 -0.036 0.000 3.495 453 K HA -0.224 4.096 4.320 -0.000 0.000 0.315 453 K C 1.720 178.271 176.600 -0.082 0.000 1.301 453 K CA 1.453 57.676 56.287 -0.106 0.000 0.985 453 K CB -0.761 31.666 32.500 -0.122 0.000 1.244 453 K HN 0.645 nan 8.250 nan 0.000 0.433 454 E N 0.453 120.664 120.200 0.018 0.000 2.385 454 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 454 E C 1.161 177.799 176.600 0.063 0.000 1.013 454 E CA 1.082 57.507 56.400 0.042 0.000 0.866 454 E CB -0.056 29.680 29.700 0.060 0.000 0.832 454 E HN 0.518 nan 8.360 nan 0.000 0.500 455 H N 1.546 120.545 119.070 -0.117 0.000 2.357 455 H HA 0.115 4.671 4.556 -0.000 0.000 0.301 455 H C 2.158 177.340 175.328 -0.244 0.000 1.082 455 H CA 1.752 57.749 56.048 -0.084 0.000 1.342 455 H CB -0.180 29.600 29.762 0.030 0.000 1.389 455 H HN 0.095 nan 8.280 nan 0.000 0.511 456 R N -0.036 120.205 120.500 -0.432 0.000 2.081 456 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 456 R C 2.213 178.346 176.300 -0.279 0.000 1.131 456 R CA 1.246 56.931 56.100 -0.693 0.000 0.960 456 R CB -0.287 29.585 30.300 -0.712 0.000 0.856 456 R HN 0.135 nan 8.270 nan 0.000 0.436 457 V N 0.733 120.549 119.914 -0.163 0.000 2.237 457 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 457 V C 2.428 178.501 176.094 -0.035 0.000 1.046 457 V CA 1.993 64.246 62.300 -0.078 0.000 1.007 457 V CB -0.815 30.979 31.823 -0.048 0.000 0.638 457 V HN 0.462 nan 8.190 nan 0.000 0.445 458 A N 0.181 122.985 122.820 -0.027 0.000 1.884 458 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 458 A C 2.449 180.051 177.584 0.029 0.000 1.197 458 A CA 2.882 54.917 52.037 -0.003 0.000 0.637 458 A CB -1.140 17.846 19.000 -0.022 0.000 0.827 458 A HN 0.676 nan 8.150 nan 0.000 0.450 459 A N -0.892 121.953 122.820 0.042 0.000 1.917 459 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 459 A C 2.444 180.090 177.584 0.104 0.000 1.182 459 A CA 2.322 54.418 52.037 0.099 0.000 0.633 459 A CB -1.449 17.655 19.000 0.173 0.000 0.819 459 A HN 0.879 nan 8.150 nan 0.000 0.448 460 G N -0.843 107.989 108.800 0.052 0.000 2.394 460 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.215 460 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.215 460 G C 1.505 176.491 174.900 0.142 0.000 1.165 460 G CA 1.168 46.309 45.100 0.068 0.000 0.784 460 G HN 0.342 nan 8.290 nan 0.000 0.535 461 V N 0.807 120.776 119.914 0.092 0.000 2.295 461 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 461 V C 2.546 178.696 176.094 0.092 0.000 1.049 461 V CA 2.236 64.588 62.300 0.087 0.000 1.024 461 V CB -0.589 31.263 31.823 0.047 0.000 0.648 461 V HN 0.532 nan 8.190 nan 0.000 0.447 462 E N -0.518 119.732 120.200 0.083 0.000 2.171 462 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 462 E C 2.023 178.666 176.600 0.071 0.000 0.997 462 E CA 1.691 58.127 56.400 0.059 0.000 0.810 462 E CB -0.166 29.569 29.700 0.058 0.000 0.738 462 E HN 0.611 nan 8.360 nan 0.000 0.467 463 F N 0.877 120.824 119.950 -0.006 0.000 2.060 463 F HA -0.105 4.422 4.527 -0.000 0.000 0.295 463 F C 2.198 177.965 175.800 -0.056 0.000 1.120 463 F CA 1.638 59.628 58.000 -0.017 0.000 1.205 463 F CB -0.663 38.350 39.000 0.022 0.000 0.986 463 F HN 0.057 nan 8.300 nan 0.000 0.470 464 A N 0.340 123.308 122.820 0.247 0.000 1.940 464 A HA -0.338 3.982 4.320 -0.000 0.000 0.221 464 A C 2.291 179.810 177.584 -0.108 0.000 1.190 464 A CA 2.373 54.506 52.037 0.160 0.000 0.647 464 A CB -1.055 18.082 19.000 0.228 0.000 0.821 464 A HN 0.523 nan 8.150 nan 0.000 0.457 465 K N -0.224 120.129 120.400 -0.079 0.000 2.002 465 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 465 K C 2.532 179.000 176.600 -0.219 0.000 1.048 465 K CA 1.831 58.053 56.287 -0.110 0.000 0.930 465 K CB -0.217 32.247 32.500 -0.060 0.000 0.714 465 K HN 0.699 nan 8.250 nan 0.000 0.438 466 S N 0.966 116.500 115.700 -0.276 0.000 2.359 466 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 466 S C 1.745 176.079 174.600 -0.443 0.000 1.035 466 S CA 0.965 58.976 58.200 -0.315 0.000 1.018 466 S CB -0.248 62.773 63.200 -0.299 0.000 0.876 466 S HN 0.152 nan 8.310 nan 0.000 0.448 467 K N 1.296 121.254 120.400 -0.736 0.000 2.442 467 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 467 K C 1.417 177.567 176.600 -0.750 0.000 1.044 467 K CA 0.768 56.515 56.287 -0.899 0.000 0.948 467 K CB -0.848 30.749 32.500 -1.504 0.000 0.762 467 K HN 0.747 nan 8.250 nan 0.000 0.472 468 G N 0.620 109.111 108.800 -0.517 0.000 2.130 468 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 468 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 468 G C 0.390 175.259 174.900 -0.052 0.000 0.999 468 G CA 0.124 45.088 45.100 -0.227 0.000 0.686 468 G HN 0.198 nan 8.290 nan 0.000 0.515 469 Y N -0.430 119.829 120.300 -0.068 0.000 2.397 469 Y HA 0.395 4.945 4.550 -0.000 0.000 0.292 469 Y C 1.780 177.647 175.900 -0.054 0.000 1.115 469 Y CA 0.218 58.280 58.100 -0.063 0.000 1.208 469 Y CB -0.276 38.139 38.460 -0.075 0.000 1.046 469 Y HN 0.719 nan 8.280 nan 0.000 0.552 470 V N -1.903 118.062 119.914 0.086 0.000 3.001 470 V HA 0.698 4.818 4.120 -0.000 0.000 0.314 470 V C -0.789 175.303 176.094 -0.004 0.000 1.099 470 V CA -1.118 61.205 62.300 0.037 0.000 0.989 470 V CB 2.455 34.304 31.823 0.043 0.000 1.040 470 V HN 0.055 nan 8.190 nan 0.000 0.434 471 Q N -0.212 119.579 119.800 -0.014 0.000 2.501 471 Q HA 0.459 4.799 4.340 -0.000 0.000 0.288 471 Q C -0.960 175.017 176.000 -0.038 0.000 1.051 471 Q CA -0.951 54.835 55.803 -0.028 0.000 0.788 471 Q CB 2.425 31.144 28.738 -0.030 0.000 1.469 471 Q HN 0.877 nan 8.270 nan 0.000 0.416 472 T N 0.924 115.455 114.554 -0.039 0.000 2.822 472 T HA 0.200 4.550 4.350 -0.000 0.000 0.288 472 T C 0.999 175.659 174.700 -0.066 0.000 0.991 472 T CA 1.472 63.545 62.100 -0.046 0.000 1.176 472 T CB -0.135 68.710 68.868 -0.038 0.000 0.951 472 T HN 0.943 nan 8.240 nan 0.000 0.526 473 G N 3.457 112.200 108.800 -0.096 0.000 2.278 473 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.210 473 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.210 473 G C -0.097 174.668 174.900 -0.225 0.000 1.000 473 G CA -0.413 44.600 45.100 -0.146 0.000 0.635 473 G HN 0.638 nan 8.290 nan 0.000 0.495 474 D N -0.044 120.261 120.400 -0.158 0.000 2.329 474 D HA 0.551 5.191 4.640 -0.000 0.000 0.246 474 D C -0.310 175.905 176.300 -0.141 0.000 1.111 474 D CA 0.074 53.986 54.000 -0.147 0.000 0.941 474 D CB 0.557 41.328 40.800 -0.048 0.000 1.169 474 D HN 0.085 nan 8.370 nan 0.000 0.441 475 Y N 0.159 120.450 120.300 -0.015 0.000 2.323 475 Y HA 0.280 4.830 4.550 -0.000 0.000 0.331 475 Y C 0.263 176.148 175.900 -0.026 0.000 1.092 475 Y CA -0.899 57.190 58.100 -0.019 0.000 1.150 475 Y CB 1.421 39.868 38.460 -0.022 0.000 1.200 475 Y HN 0.199 nan 8.280 nan 0.000 0.472 476 C N 4.287 123.697 119.300 0.183 0.000 2.408 476 C HA 0.785 5.245 4.460 -0.000 0.000 0.321 476 C C -0.858 174.154 174.990 0.038 0.000 1.245 476 C CA -0.685 58.380 59.018 0.078 0.000 1.523 476 C CB -0.059 27.719 27.740 0.064 0.000 2.178 476 C HN 0.589 nan 8.230 nan 0.000 0.488 477 V N 6.954 126.865 119.914 -0.006 0.000 2.347 477 V HA 0.429 4.549 4.120 -0.000 0.000 0.280 477 V C -0.087 175.994 176.094 -0.022 0.000 1.021 477 V CA -0.239 62.042 62.300 -0.031 0.000 0.847 477 V CB 1.422 33.206 31.823 -0.065 0.000 0.990 477 V HN 0.718 nan 8.190 nan 0.000 0.444 478 V N 6.838 126.745 119.914 -0.012 0.000 2.398 478 V HA 0.576 4.696 4.120 -0.000 0.000 0.286 478 V C -0.154 175.941 176.094 0.002 0.000 1.026 478 V CA -0.502 61.797 62.300 -0.002 0.000 0.868 478 V CB 1.803 33.629 31.823 0.005 0.000 0.982 478 V HN 0.724 nan 8.190 nan 0.000 0.443 479 I N 4.511 125.088 120.570 0.012 0.000 2.865 479 I HA 0.678 4.848 4.170 -0.000 0.000 0.302 479 I C -1.807 174.359 176.117 0.083 0.000 1.140 479 I CA -0.641 60.673 61.300 0.023 0.000 1.021 479 I CB 2.480 40.474 38.000 -0.011 0.000 1.233 479 I HN 0.929 nan 8.210 nan 0.000 0.427 480 H N 5.762 124.820 119.070 -0.019 0.000 3.018 480 H HA 0.819 5.375 4.556 -0.000 0.000 0.334 480 H C -1.794 173.530 175.328 -0.007 0.000 0.983 480 H CA -0.149 55.890 56.048 -0.015 0.000 1.363 480 H CB 1.481 31.233 29.762 -0.017 0.000 1.668 480 H HN 0.827 nan 8.280 nan 0.000 0.513 481 A N 4.253 126.840 122.820 -0.388 0.000 2.320 481 A HA 0.607 4.927 4.320 -0.000 0.000 0.334 481 A C -0.332 177.030 177.584 -0.370 0.000 1.147 481 A CA 0.030 51.838 52.037 -0.381 0.000 0.820 481 A CB 0.639 19.554 19.000 -0.141 0.000 1.218 481 A HN 1.064 nan 8.150 nan 0.000 0.482 490 N N 0.467 119.002 118.700 -0.274 0.000 2.708 490 N HA -0.176 4.564 4.740 -0.000 0.000 0.255 490 N C -0.227 175.235 175.510 -0.080 0.000 1.046 490 N CA 1.598 54.559 53.050 -0.149 0.000 0.715 490 N CB -1.009 37.427 38.487 -0.085 0.000 0.895 490 N HN 0.976 nan 8.380 nan 0.000 0.545 491 Q N 0.183 119.943 119.800 -0.065 0.000 2.330 491 Q HA 0.517 4.857 4.340 -0.000 0.000 0.269 491 Q C -1.167 174.839 176.000 0.011 0.000 1.022 491 Q CA -0.336 55.475 55.803 0.013 0.000 0.796 491 Q CB 1.439 30.235 28.738 0.096 0.000 1.271 491 Q HN 0.249 nan 8.270 nan 0.000 0.450 492 T N 3.738 118.292 114.554 -0.001 0.000 2.881 492 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 492 T C -0.830 173.864 174.700 -0.009 0.000 1.000 492 T CA -0.669 61.425 62.100 -0.010 0.000 0.978 492 T CB 1.282 70.132 68.868 -0.029 0.000 0.997 492 T HN 0.506 nan 8.240 nan 0.000 0.443 493 R N 1.671 122.167 120.500 -0.008 0.000 2.740 493 R HA 0.646 4.986 4.340 -0.000 0.000 0.282 493 R C -0.700 175.586 176.300 -0.024 0.000 0.969 493 R CA -0.827 55.266 56.100 -0.011 0.000 0.918 493 R CB 1.886 32.188 30.300 0.003 0.000 1.175 493 R HN 0.553 nan 8.270 nan 0.000 0.464 494 I N 4.107 124.653 120.570 -0.039 0.000 2.312 494 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 494 I C -0.412 175.706 176.117 0.002 0.000 1.008 494 I CA -0.439 60.824 61.300 -0.061 0.000 1.226 494 I CB 0.983 38.882 38.000 -0.169 0.000 1.371 494 I HN 0.321 nan 8.210 nan 0.000 0.468 495 L N 6.789 128.045 121.223 0.055 0.000 2.307 495 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 495 L C -0.289 176.706 176.870 0.209 0.000 1.023 495 L CA -0.814 54.086 54.840 0.100 0.000 0.810 495 L CB 2.123 44.219 42.059 0.062 0.000 1.231 495 L HN 0.503 nan 8.230 nan 0.000 0.423 496 L N 4.435 125.780 121.223 0.203 0.000 2.369 496 L HA 0.251 4.591 4.340 -0.000 0.000 0.279 496 L C -0.195 176.703 176.870 0.047 0.000 1.108 496 L CA -0.348 54.570 54.840 0.131 0.000 0.852 496 L CB 1.076 43.178 42.059 0.071 0.000 1.169 496 L HN 0.288 nan 8.230 nan 0.000 0.452 497 V N 5.792 125.717 119.914 0.018 0.000 2.599 497 V HA 0.028 4.148 4.120 -0.000 0.000 0.300 497 V C 0.661 176.747 176.094 -0.014 0.000 1.034 497 V CA 0.050 62.353 62.300 0.005 0.000 1.115 497 V CB 0.413 32.235 31.823 -0.000 0.000 0.934 497 V HN 0.820 nan 8.190 nan 0.000 0.485 498 E N 0.000 120.196 120.200 -0.007 0.000 2.725 498 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 498 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 498 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440